ISDA: 7INI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COV

IUPAC Name: 5~{H}-pyrido[2,1-b]quinazolin-11-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccccc2nc2ccccn12

InChI: InChI=1S/C12H8N2O/c15-12-9-5-1-2-6-10(9)13-11-7-3-4-8-14(11)12/h1-8H

InChI Key: MONJTOUXCWKOFS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H8 N2 O

Molecular weight: 196.205

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 0

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	11H-pyrido[2,1-b]quinazolin-11-one
OpenEye OEToolkits	3.1.0.0	pyrido[2,1-b]quinazolin-11-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C1c2ccccc2N=C2C=CC=CN21
InChI	InChI	1.06	InChI=1S/C12H8N2O/c15-12-9-5-1-2-6-10(9)13-11-7-3-4-8-14(11)12/h1-8H
InChIKey	InChI	1.06	MONJTOUXCWKOFS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O=C1N2C=CC=CC2=Nc3ccccc13
SMILES	CACTVS	3.385	O=C1N2C=CC=CC2=Nc3ccccc13
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=O)N3C=CC=CC3=N2
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)C(=O)N3C=CC=CC3=N2

Chemical Database Mapping