1-CYCLOPROPYL-6-FLUORO-N'-(4-HYDROXYBENZYLIDENE)-7-(4-(4-METHOXYPHENYL)PIPERAZIN-1-YL)-4-OXO-1,4-DIHYDROQUINOLINE-3-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 LIAIOFAAYNJBTE-OHUYPAJKSA-N
Smiles COc1ccc(cc1)N2CCN(CC2)c3cc4N(C=C(C(=O)N\N=C/c5ccc(O)cc5)C(=O)c4cc3F)C6CC6
InChI
InChI=1S/C31H30FN5O4/c1-41-24-10-6-21(7-11-24)35-12-14-36(15-13-35)29-17-28-25(16-27(29)32)30(39)26(19-37(28)22-4-5-22)31(40)34-33-18-20-2-8-23(38)9-3-20/h2-3,6-11,16-19,22,38H,4-5,12-15H2,1H3,(H,34,40)/b33-18-

Physicochemical Descriptors

Property Name Value
Molecular Formula C31H30FN5O4
Molecular Weight 555.6
AlogP 4.61
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 97.71
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 41.0

Cross References

Resources Reference
ChEMBL CHEMBL2260458
CONTENTS