7-FLUORO-6-(4-OXO-7-PROPYL-4,7-DIHYDRO-3H-PYRAZOLO[3,4-D][1,2,3]TRIAZIN-3-YL)-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 BAAUYDHSONOOPV-UHFFFAOYSA-N
Smiles CCCn1ncc2C(=O)N(N=Nc12)c3cc4N(CC#C)C(=O)COc4cc3F
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/h1,7-9H,4-6,10H2,2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H15FN6O3
Molecular Weight 382.35
AlogP 3.45
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 35.4 %
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 64.6 %
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 70.3 %
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 63.4 %
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 67.9 %
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 82.1 %
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 33.9 %
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 99.6 %
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 90.7 %
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 98.1 %
Inhibition of protoporphyrinogen oxidase in Zea mays (maize) seedlings leaves etioplasts using protoporphyrinogen IX incubated for 30 min by fluorescence spectroscopy Zea mays 13.49 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 87.0 %
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 73.8 %
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 80.4 %
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 37.7 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 750 g/ha using post-emergence treatment protocol Amaranthus retroflexus 87.8 %
Herbicidal activity against Amaranthus retroflexus assessed as inhibition of fresh weed plant weight at 375 g/ha using post-emergence treatment protocol Amaranthus retroflexus 41.5 %
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 14.6 %
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 61.0 %
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 19.0 %
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 0.5 %
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 93.5 %
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 91.3 %
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 5.6 %
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 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 80.1 %
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 43.7 %
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 95.4 %
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 91.5 %

Cross References

Resources Reference
ChEMBL CHEMBL2251237
PubChem 25139000
CONTENTS