6-(7-ALLYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-4-(PROP-2-YNYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE

/static/temp/default.svg Search structure
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key XLVPSZSHQJIJET-UHFFFAOYSA-N
Smiles Fc1cc2OCC(=O)N(CC#C)c2cc1N3N=Nc4c(cnn4CC=C)C3=O
InChI
InChI=1S/C18H13FN6O3/c1-3-5-23-14-8-13(12(19)7-15(14)28-10-16(23)26)25-18(27)11-9-20-24(6-4-2)17(11)21-22-25/h1,4,7-9H,2,5-6,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H13FN6O3
Molecular Weight 380.33
AlogP 3.19
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 92.39
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 72.9 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 22.5 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 22.3 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 45 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 66.7 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 93.75 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Digitaria sanguinalis 32.1 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Brassica rapa subsp. oleifera 100.0 %
Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy Zea mays 9.55 nM
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 98.9 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 93.75 g/ha using post-emergence treatment protocol Amaranthus retroflexus 0.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Brassica rapa subsp. oleifera assessed as inhibition of fresh weed plant weight at 93.75 g/ha using post-emergence treatment protocol Brassica rapa subsp. oleifera 18.5 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 77.6 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 93.75 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 44.9 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 45 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 2.4 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 22.5 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Digitaria sanguinalis 16.7 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 93.75 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 45 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 86.2 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 22.5 g/ha using pre-emergence treatment protocol Amaranthus retroflexus 76.6 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Amaranthus retroflexus 100.0 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Amaranthus retroflexus 83.5 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Amaranthus retroflexus 5.8 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Echinochloa crus-galli 51.6 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Echinochloa crus-galli 43.5 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Echinochloa crus-galli 27.8 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 93.75 g/ha using post-emergence treatment protocol Echinochloa crus-galli 7.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 750 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Digitaria sanguinalis 100.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Digitaria sanguinalis 4.2 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using post-emergence treatment protocol Digitaria sanguinalis 0.0 %
Herbicidal activity against Digitaria sanguinalis (hairy crabgrass) assessed as inhibition of fresh weed plant weight at 93.75 g/ha using post-emergence treatment protocol Digitaria sanguinalis 0.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 375 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 97.3 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 187.5 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 63.7 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 93.75 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 53.4 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 45 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 34.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 22.5 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 25.1 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using pre-emergence treatment protocol Echinochloa crus-galli 100.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition of fresh weed plant weight at 1500 g/ha using post-emergence treatment protocol Echinochloa crus-galli 85.2 %

Cross References

Resources Reference
ChEMBL CHEMBL2253458
PubChem 25139308
CONTENTS