ISDA: 9VMZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EST

IUPAC Name: (5Z)-3-(3H-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-methyl-imidazol-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1/C(=C/c2ccccc2)N=CN1Cc1cccc2nc[nH]c12

InChI: InChI=1S/C18H14N4O/c23-18-16(9-13-5-2-1-3-6-13)21-12-22(18)10-14-7-4-8-15-17(14)20-11-19-15/h1-9,11-12H,10H2,(H,19,20)/b16-9-

InChI Key: LJXQUHSHGIFGIT-SXGWCWSVSA-N

Physiochemical Descriptor:

Formula: C19 H14 F2 N4 O2

Molecular weight: 368.337

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(5~{Z})-3-(3~{H}-benzimidazol-4-ylmethyl)-5-[[3,5-bis(fluoranyl)-4-oxidanyl-phenyl]methylidene]-2-methyl-imidazol-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H14F2N4O2/c1-10-24-16(7-11-5-13(20)18(26)14(21)6-11)19(27)25(10)8-12-3-2-4-15-17(12)23-9-22-15/h2-7,9,26H,8H2,1H3,(H,22,23)/b16-7-
InChIKey	InChI	1.06	UDYSIBWBQGPNCS-APSNUPSMSA-N
SMILES_CANONICAL	CACTVS	3.385	CC1=NC(=C/c2cc(F)c(O)c(F)c2)\C(=O)N1Cc3cccc4nc[nH]c34
SMILES	CACTVS	3.385	CC1=NC(=Cc2cc(F)c(O)c(F)c2)C(=O)N1Cc3cccc4nc[nH]c34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC1=N/C(=C\c2cc(c(c(c2)F)O)F)/C(=O)N1Cc3cccc4c3[nH]cn4
SMILES	OpenEye OEToolkits	2.0.7	CC1=NC(=Cc2cc(c(c(c2)F)O)F)C(=O)N1Cc3cccc4c3[nH]cn4

Chemical Database Mapping

Database	Reference ID
PubChem	163342429