ISDA: 9O36

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1B79

IUPAC Name: N,N-diethyl-2-(2-{[4-(2-fluoroethoxy)phenyl]methyl}-5-nitro-1H-1,3-benzimidazol-1-yl)ethan-1-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cc2nc3ccccc3[nH]2)cc1

InChI: InChI=1S/C14H12N2/c1-2-6-11(7-3-1)10-14-15-12-8-4-5-9-13(12)16-14/h1-9H,10H2,(H,15,16)

InChI Key: YTLQFZVCLXFFRK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H27 F N4 O3

Molecular weight: 414.473

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 0

Rotatable Bonds: 13

Heavy Atoms: 30

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N,N-diethyl-2-(2-{[4-(2-fluoroethoxy)phenyl]methyl}-5-nitro-1H-1,3-benzimidazol-1-yl)ethan-1-amine
OpenEye OEToolkits	3.1.0.0	~{N},~{N}-diethyl-2-[2-[[4-(2-fluoranylethoxy)phenyl]methyl]-5-nitro-benzimidazol-1-yl]ethanamine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	[O-][N+](=O)c1cc2nc(Cc3ccc(OCCF)cc3)n(CCN(CC)CC)c2cc1
InChI	InChI	1.06	InChI=1S/C22H27FN4O3/c1-3-25(4-2)12-13-26-21-10-7-18(27(28)29)16-20(21)24-22(26)15-17-5-8-19(9-6-17)30-14-11-23/h5-10,16H,3-4,11-15H2,1-2H3
InChIKey	InChI	1.06	XCWWXPKOMYPTRP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCN(CC)CCn1c(Cc2ccc(OCCF)cc2)nc3cc(ccc13)[N+]([O-])=O
SMILES	CACTVS	3.385	CCN(CC)CCn1c(Cc2ccc(OCCF)cc2)nc3cc(ccc13)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCn1c2ccc(cc2nc1Cc3ccc(cc3)OCCF)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	3.1.0.0	CCN(CC)CCn1c2ccc(cc2nc1Cc3ccc(cc3)OCCF)[N+](=O)[O-]