ISDA: 6ZFU

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: JHE

IUPAC Name: 3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1cc(-c2ccc(Cc3ccccc3)cc2)[nH]c2ccccc12

InChI: InChI=1S/C22H17NO/c24-22-15-21(23-20-9-5-4-8-19(20)22)18-12-10-17(11-13-18)14-16-6-2-1-3-7-16/h1-13,15H,14H2,(H,23,24)

InChI Key: ZFUWKAJTGZYQFM-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C24 H18 F3 N O3

Molecular weight: 425.400

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-methyl-1-oxidanyl-2-[4-[[4-(trifluoromethyloxy)phenyl]methyl]phenyl]quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C24H18F3NO3/c1-15-22(28(30)21-5-3-2-4-20(21)23(15)29)18-10-6-16(7-11-18)14-17-8-12-19(13-9-17)31-24(25,26)27/h2-13,30H,14H2,1H3
InChIKey	InChI	1.03	ZSBSILZBHTWRSX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES	CACTVS	3.385	CC1=C(N(O)c2ccccc2C1=O)c3ccc(Cc4ccc(OC(F)(F)F)cc4)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=C(N(c2ccccc2C1=O)O)c3ccc(cc3)Cc4ccc(cc4)OC(F)(F)F

Chemical Database Mapping