ISDA: 7U9A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: M19

IUPAC Name: 4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ncnc3ccccc23)cc1

InChI: InChI=1S/C14H11N3/c1-2-6-11(7-3-1)17-14-12-8-4-5-9-13(12)15-10-16-14/h1-10H,(H,15,16,17)

InChI Key: MTSNDBYBIZSILH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 Cl F N3 O3

Molecular weight: 335.718

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	4-(5-chloro-4-fluoro-2-hydroxyanilino)-7-methoxyquinazolin-6-ol
OpenEye OEToolkits	2.0.7	4-[(5-chloranyl-4-fluoranyl-2-oxidanyl-phenyl)amino]-7-methoxy-quinazolin-6-ol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1cc(Nc2ncnc3cc(OC)c(O)cc32)c(O)cc1F
InChI	InChI	1.03	InChI=1S/C15H11ClFN3O3/c1-23-14-5-10-7(2-13(14)22)15(19-6-18-10)20-11-3-8(16)9(17)4-12(11)21/h2-6,21-22H,1H3,(H,18,19,20)
InChIKey	InChI	1.03	FFOVHTBAXFHJMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
SMILES	CACTVS	3.385	COc1cc2ncnc(Nc3cc(Cl)c(F)cc3O)c2cc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	COc1cc2c(cc1O)c(ncn2)Nc3cc(c(cc3O)F)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	165430655