ISDA: 9XFR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EZ6

IUPAC Name: 2-(2-chlorophenyl)-7-(5-methylpyridin-3-yl)-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: C18 H16 Cl N3 O2

Molecular weight: 341.792

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 24

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H16ClN3O2/c1-11-6-13(10-20-9-11)22-16(23)18(21-17(22)24)7-12(8-18)14-4-2-3-5-15(14)19/h2-6,9-10,12H,7-8H2,1H3,(H,21,24)/t12-,18+
InChIKey	InChI	1.06	XBUDFJGTHHZKQZ-HEHXSTRBSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cncc(c1)N2C(=O)N[C@@]3(C[C@@H](C3)c4ccccc4Cl)C2=O
SMILES	CACTVS	3.385	Cc1cncc(c1)N2C(=O)N[C]3(C[CH](C3)c4ccccc4Cl)C2=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc(cnc1)N2C(=O)C3(CC(C3)c4ccccc4Cl)NC2=O
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc(cnc1)N2C(=O)C3(CC(C3)c4ccccc4Cl)NC2=O