4-ALLYL-6-(7-ALLYL-4-OXO-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-7-FLUORO-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 YCMLMPPKHTZPHJ-UHFFFAOYSA-N
Smiles Fc1cc2OCC(=O)N(CC=C)c2cc1N3N=Nc4c(cnn4CC=C)C3=O
InChI
InChI=1S/C18H15FN6O3/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/h3-4,7-9H,1-2,5-6,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15FN6O3
Molecular Weight 382.35
AlogP 2.62
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
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 55.6 %
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 95.3 %
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 12.7 %
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 40.7 %
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 60.4 %
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 93.3 %
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 31.2 %
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 92.3 %
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 16.6 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 89.2 %
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 19.0 %
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 19.6 %
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 26.5 %
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 20.4 %
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 17.1 %
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 4.9 %
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 4.2 %
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 82.8 %
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 3.4 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Amaranthus retroflexus 85.1 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Amaranthus retroflexus 53.7 %
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 30.6 %
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 49.9 %
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 23.2 %
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 14.2 %
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 0.2 %
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 67.4 %
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 51.0 %
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 0.0 %
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 47.4 %
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 34.4 %
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 10.0 %
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 7.4 %
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 5.4 %
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 96.5 %
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 89.3 %

Cross References

Resources Reference
ChEMBL CHEMBL2253459
PubChem 25138999
CONTENTS