ISDA: 32QP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KEH

IUPAC Name: 3-(2-ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccccc2nc(CN2CCNCC2)n1-c1ccccc1

InChI: InChI=1S/C19H20N4O/c24-19-16-8-4-5-9-17(16)21-18(14-22-12-10-20-11-13-22)23(19)15-6-2-1-3-7-15/h1-9,20H,10-14H2

InChI Key: FDVSJFMILUYWHX-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H24 N4 O2

Molecular weight: 364.441

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(2-ethoxyphenyl)-2-(piperazin-1-ylmethyl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H24N4O2/c1-2-27-19-10-6-5-9-18(19)25-20(15-24-13-11-22-12-14-24)23-17-8-4-3-7-16(17)21(25)26/h3-10,22H,2,11-15H2,1H3
InChIKey	InChI	1.06	OBWOSMGNXYUDFB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccccc1N2C(=O)c3ccccc3N=C2CN4CCNCC4
SMILES	CACTVS	3.385	CCOc1ccccc1N2C(=O)c3ccccc3N=C2CN4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCOc1ccccc1N2C(=Nc3ccccc3C2=O)CN4CCNCC4
SMILES	OpenEye OEToolkits	2.0.7	CCOc1ccccc1N2C(=Nc3ccccc3C2=O)CN4CCNCC4