ISDA: 7WX2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 7OW

IUPAC Name: 1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc(-c2ccc3nc(C4CCOCC4)[nH]c3c2)c[nH]1

InChI: InChI=1S/C17H17N3O2/c21-16-4-2-13(10-18-16)12-1-3-14-15(9-12)20-17(19-14)11-5-7-22-8-6-11/h1-4,9-11H,5-8H2,(H,18,21)(H,19,20)

InChI Key: FGKCMPIAKVFZOW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H24 F3 N3 O3

Molecular weight: 435.439

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1,3-dimethyl-5-[2-(oxan-4-yl)-3-[2-(trifluoromethyloxy)ethyl]benzimidazol-5-yl]pyridin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H24F3N3O3/c1-14-11-17(13-27(2)21(14)29)16-3-4-18-19(12-16)28(7-10-31-22(23,24)25)20(26-18)15-5-8-30-9-6-15/h3-4,11-13,15H,5-10H2,1-2H3
InChIKey	InChI	1.03	KPWWFNXRLAAREN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2
SMILES	CACTVS	3.385	CN1C=C(C=C(C)C1=O)c2ccc3nc(C4CCOCC4)n(CCOC(F)(F)F)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=CC(=CN(C1=O)C)c2ccc3c(c2)n(c(n3)C4CCOCC4)CCOC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC1=CC(=CN(C1=O)C)c2ccc3c(c2)n(c(n3)C4CCOCC4)CCOC(F)(F)F

Chemical Database Mapping

Database	Reference ID
PubChem	126582741
SureChEMBL	SCHEMBL18508208