N'-(2-CHLOROBENZYLIDENE)-1-CYCLOPROPYL-6-FLUORO-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-CARBOHYDRAZIDE

/static/temp/default.svg Search structure
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 AAWCKNPEBAQLKD-HQDYHJHZSA-N
Smiles COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\N=C/c5ccccc5Cl)C(=O)c4cc3F)C6CC6
InChI
InChI=1S/C31H29ClFN5O3/c1-41-23-10-8-21(9-11-23)36-12-14-37(15-13-36)29-17-28-24(16-27(29)33)30(39)25(19-38(28)22-6-7-22)31(40)35-34-18-20-4-2-3-5-26(20)32/h2-5,8-11,16-19,22H,6-7,12-15H2,1H3,(H,35,40)/b34-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H29ClFN5O3
Molecular Weight 574.05
AlogP 5.52
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 77.48
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2260461
PubChem 76333749
CONTENTS