ISDA: 9PLM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CI1

IUPAC Name: (3P)-3-{4-chloro-2-[2-(dimethylamino)ethoxy]phenyl}-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-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: C23 H27 Cl F N5 O2

Molecular weight: 459.944

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 9

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P)-3-{4-chloro-2-[2-(dimethylamino)ethoxy]phenyl}-6-fluoro-2-[(piperazin-1-yl)methyl]quinazolin-4(3H)-one
OpenEye OEToolkits	3.1.0.0	3-[4-chloranyl-2-[2-(dimethylamino)ethoxy]phenyl]-6-fluoranyl-2-(piperazin-1-ylmethyl)quinazolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CN(C)CCOc1cc(Cl)ccc1N1C(CN2CCNCC2)=Nc2ccc(F)cc2C1=O
InChI	InChI	1.06	InChI=1S/C23H27ClFN5O2/c1-28(2)11-12-32-21-13-16(24)3-6-20(21)30-22(15-29-9-7-26-8-10-29)27-19-5-4-17(25)14-18(19)23(30)31/h3-6,13-14,26H,7-12,15H2,1-2H3
InChIKey	InChI	1.06	ALPXSEIHUYANFW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4
SMILES	CACTVS	3.385	CN(C)CCOc1cc(Cl)ccc1N2C(=O)c3cc(F)ccc3N=C2CN4CCNCC4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CN(C)CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	CN(C)CCOc1cc(ccc1N2C(=Nc3ccc(cc3C2=O)F)CN4CCNCC4)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	178045144