ISDA: 9Y8J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTS

IUPAC Name: 2-(1H-1,3-benzimidazol-1-yl)-N-(2-fluorophenyl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cnc2ccccc21)Nc1ccccc1

InChI: InChI=1S/C15H13N3O/c19-15(17-12-6-2-1-3-7-12)10-18-11-16-13-8-4-5-9-14(13)18/h1-9,11H,10H2,(H,17,19)

InChI Key: HJQZRAGTTPWSNO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H12 F N3 O

Molecular weight: 269.274

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(1H-1,3-benzimidazol-1-yl)-N-(2-fluorophenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-(benzimidazol-1-yl)-~{N}-(2-fluorophenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Fc1ccccc1NC(=O)Cn1cnc2ccccc21
InChI	InChI	1.06	InChI=1S/C15H12FN3O/c16-11-5-1-2-6-12(11)18-15(20)9-19-10-17-13-7-3-4-8-14(13)19/h1-8,10H,9H2,(H,18,20)
InChIKey	InChI	1.06	TUZRESLCGJTILT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1NC(=O)Cn2cnc3ccccc23
SMILES	CACTVS	3.385	Fc1ccccc1NC(=O)Cn2cnc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)ncn2CC(=O)Nc3ccccc3F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)ncn2CC(=O)Nc3ccccc3F

Chemical Database Mapping

Database	Reference ID
PubChem	863567
ZINC	ZINC000000419920