ISDA: 9XG4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EZ7

IUPAC Name: 7-(5-azanylpyridin-3-yl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1N[C@]2(C[C@@H](c3ccccc3)C2)C(=O)N1c1cccnc1

InChI: InChI=1S/C17H15N3O2/c21-15-17(9-13(10-17)12-5-2-1-3-6-12)19-16(22)20(15)14-7-4-8-18-11-14/h1-8,11,13H,9-10H2,(H,19,22)/t13-,17+

InChI Key: WMVQFAFEOJENCM-XFHMXUHZSA-N

Physiochemical Descriptor:

Formula: C17 H15 Cl N4 O2

Molecular weight: 342.780

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	7-(5-azanylpyridin-3-yl)-2-(2-chlorophenyl)-5,7-diazaspiro[3.4]octane-6,8-dione

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H15ClN4O2/c18-14-4-2-1-3-13(14)10-6-17(7-10)15(23)22(16(24)21-17)12-5-11(19)8-20-9-12/h1-5,8-10H,6-7,19H2,(H,21,24)/t10-,17+
InChIKey	InChI	1.06	QDSJMKYUGKBVAJ-RKQQLJTISA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cncc(c1)N2C(=O)N[C@]3(C[C@H](C3)c4ccccc4Cl)C2=O
SMILES	CACTVS	3.385	Nc1cncc(c1)N2C(=O)N[C]3(C[CH](C3)c4ccccc4Cl)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C2CC3(C2)C(=O)N(C(=O)N3)c4cc(cnc4)N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)C2CC3(C2)C(=O)N(C(=O)N3)c4cc(cnc4)N)Cl