N'-(2-CHLOROBENZYLIDENE)-9-FLUORO-3-METHYL-10-(4-METHYLPIPERAZIN-1-YL)-7-OXO-3,7-DIHYDRO-2H-[1,4]OXAZINO[2,3,4-IJ]QUINOLINE-6-CARBOHYDRAZIDE

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Molecule Category Free-form
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 WHUSPOAYVQCKEZ-KVSWJAHQSA-N
Smiles CC1COc2c(N3CCN(C)CC3)c(F)cc4C(=O)C(=CN1c24)C(=O)N\N=C\c5ccccc5Cl
InChI
InChI=1S/C25H25ClFN5O3/c1-15-14-35-24-21-17(11-20(27)22(24)31-9-7-30(2)8-10-31)23(33)18(13-32(15)21)25(34)29-28-12-16-5-3-4-6-19(16)26/h3-6,11-13,15H,7-10,14H2,1-2H3,(H,29,34)/b28-12+

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H25ClFN5O3
Molecular Weight 497.95
AlogP 3.55
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 77.48
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 35.0

Cross References

Resources Reference
ChEMBL CHEMBL2261040
PubChem 60150423
CONTENTS