4-FLUORO-2-(7-FLUORO-2-METHYL-3-OXO-4-(PROP-2-YNYL)-3,4-DIHYDRO-2H-BENZO[B][1,4]OXAZIN-6-YL)ISOINDOLINE-1,3-DIONE

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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 ...


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	PFNYMAVCRGETEG-UHFFFAOYSA-N
Smiles	CC1Oc2cc(F)c(cc2N(CC#C)C1=O)N3C(=O)c4cccc(F)c4C3=O
InChI	InChI=1S/C20H12F2N2O4/c1-3-7-23-15-9-14(13(22)8-16(15)28-10(2)18(23)25)24-19(26)11-5-4-6-12(21)17(11)20(24)27/h1,4-6,8-10H,7H2,2H3

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C20H12F2N2O4
Molecular Weight	382.32
AlogP	3.52
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	66.92
Molecular species	NEUTRAL
Aromatic Rings	2.0
Heavy Atoms	28.0

Assay Description	Organism	Bioactivity	Reference
Herbicidal activity against crabgrass Digitaria sanguinalis(hairy crabgrass) assessed as weed growth inhibition at post-emergence treatment measured after 24 hr	Digitaria sanguinalis	42.0 g/ha
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as weed growth inhibition at post-emergence treatment measured after 24 hr	Abutilon theophrasti	7.7 g/ha
Herbicidal activity against Setaria viridis (green foxtail) assessed as weed growth inhibition at 75 g/ha post-emergence treatment measured after 24 hr	Setaria viridis	80.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) (barnyard grass) assessed as weed growth inhibition at 75 g/ha post-emergence treatment measured after 24 hr	Echinochloa crus-galli	80.0 %
Herbicidal activity against crabgrass Digitaria sanguinalis(hairy crabgrass) assessed as weed growth inhibition at 75 g/ha post-emergence treatment measured after 24 hr	Digitaria sanguinalis	80.0 %
Herbicidal activity against Amaranthus blitum assessed as weed growth inhibition at 75 g/ha post-emergence treatment measured after 24 hr	Amaranthus blitum	80.0 %
Herbicidal activity against fat hen Chenopodium album assessed as weed growth inhibition at 75 g/ha post-emergence treatment measured after 24 hr	Chenopodium album	80.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as weed growth inhibition at 75 g/ha post-emergence treatment measured after 24 hr	Abutilon theophrasti	80.0 %
Herbicidal activity against Setaria viridis (green foxtail) assessed as weed growth inhibition at 75 g/ha pre-emergence treatment measured after 24 hr	Setaria viridis	80.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) (barnyard grass) assessed as weed growth inhibition at 75 g/ha pre-emergence treatment measured after 24 hr	Echinochloa crus-galli	80.0 %
Herbicidal activity against crabgrass Digitaria sanguinalis(hairy crabgrass) assessed as weed growth inhibition at 75 g/ha pre-emergence treatment measured after 24 hr	Digitaria sanguinalis	80.0 %
Herbicidal activity against Amaranthus blitum assessed as weed growth inhibition at 75 g/ha pre-emergence treatment measured after 24 hr	Amaranthus blitum	80.0 %
Herbicidal activity against fat hen Chenopodium album assessed as weed growth inhibition at 75 g/ha pre-emergence treatment measured after 24 hr	Chenopodium album	80.0 %
Herbicidal activity against Abutilon theophrasti (velvetleaf) assessed as weed growth inhibition at 75 g/ha pre-emergence treatment measured after 24 hr	Abutilon theophrasti	80.0 %

Cross References

Resources	Reference
ChEMBL	CHEMBL578226
PubChem	11610635

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).