ISDA: 8R12

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: XH9

IUPAC Name: 2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1cccnc1)N1CCCN(Cc2ccccc2)CC1

InChI: InChI=1S/C18H21N3O/c22-18(17-8-4-9-19-14-17)21-11-5-10-20(12-13-21)15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2

InChI Key: OINHBDOUXPBHFA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C19 H19 Cl N4 O

Molecular weight: 354.833

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 0

Rotatable Bonds: 3

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[[4-(5-chloranylpyridin-3-yl)carbonyl-1,4-diazepan-1-yl]methyl]benzenecarbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H19ClN4O/c20-18-10-17(12-22-13-18)19(25)24-7-3-6-23(8-9-24)14-16-5-2-1-4-15(16)11-21/h1-2,4-5,10,12-13H,3,6-9,14H2
InChIKey	InChI	1.06	VIHXPVLCTFBBEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3C#N
SMILES	CACTVS	3.385	Clc1cncc(c1)C(=O)N2CCCN(CC2)Cc3ccccc3C#N
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)C#N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CN2CCCN(CC2)C(=O)c3cc(cnc3)Cl)C#N

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5571383
PubChem	134712416