ISDA: 7M0U

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QO7

IUPAC Name: 5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccc3[nH]cnc3c2)cc1

InChI: InChI=1S/C13H11N3/c1-2-4-10(5-3-1)16-11-6-7-12-13(8-11)15-9-14-12/h1-9,16H,(H,14,15)

InChI Key: MPWXFHUTQBIAMO-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H15 Br F2 N4 O3

Molecular weight: 441.227

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 8

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	5-[(4-bromo-2-fluorophenyl)amino]-4-fluoro-N-(2-hydroxyethoxy)-1-methyl-1H-benzimidazole-6-carboxamide
OpenEye OEToolkits	2.0.7	6-[(4-bromanyl-2-fluoranyl-phenyl)amino]-7-fluoranyl-~{N}-(2-hydroxyethyloxy)-3-methyl-benzimidazole-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(ccc(cc1F)Br)Nc2c(C(NOCCO)=O)cc3c(c2F)ncn3C
InChI	InChI	1.03	InChI=1S/C17H15BrF2N4O3/c1-24-8-21-16-13(24)7-10(17(26)23-27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H,23,26)
InChIKey	InChI	1.03	ACWZRVQXLIRSDF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
SMILES	CACTVS	3.385	Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(cc12)C(=O)NOCCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO
SMILES	OpenEye OEToolkits	2.0.7	Cn1cnc2c1cc(c(c2F)Nc3ccc(cc3F)Br)C(=O)NOCCO

Chemical Database Mapping