ISDA: 9OVY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CEU

IUPAC Name: 8-chloro-1-[(2,4-diaminoquinazolin-7-yl)methyl]-3,4-dihydroquinolin-2(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CCc2ccccc2N1Cc1ccc2cncnc2c1

InChI: InChI=1S/C18H15N3O/c22-18-8-7-14-3-1-2-4-17(14)21(18)11-13-5-6-15-10-19-12-20-16(15)9-13/h1-6,9-10,12H,7-8,11H2

InChI Key: ODURIJJFSPZDCD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H16 Cl N5 O

Molecular weight: 353.806

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	8-chloro-1-[(2,4-diaminoquinazolin-7-yl)methyl]-3,4-dihydroquinolin-2(1H)-one
OpenEye OEToolkits	3.1.0.0	1-[[2,4-bis(azanyl)quinazolin-7-yl]methyl]-8-chloranyl-3,4-dihydroquinolin-2-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1nc2cc(ccc2c(N)n1)CN1c2c(Cl)cccc2CCC1=O
InChI	InChI	1.06	InChI=1S/C18H16ClN5O/c19-13-3-1-2-11-5-7-15(25)24(16(11)13)9-10-4-6-12-14(8-10)22-18(21)23-17(12)20/h1-4,6,8H,5,7,9H2,(H4,20,21,22,23)
InChIKey	InChI	1.06	DVVSFRUZXCAZKM-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1nc(N)c2ccc(CN3C(=O)CCc4cccc(Cl)c34)cc2n1
SMILES	CACTVS	3.385	Nc1nc(N)c2ccc(CN3C(=O)CCc4cccc(Cl)c34)cc2n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)Cl)N(C(=O)CC2)Cc3ccc4c(c3)nc(nc4N)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)Cl)N(C(=O)CC2)Cc3ccc4c(c3)nc(nc4N)N