ISDA: 9Q0S

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CNG

IUPAC Name: N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ncnc3cc4c(cc23)OCCO4)cc1

InChI: InChI=1S/C16H13N3O2/c1-2-4-11(5-3-1)19-16-12-8-14-15(21-7-6-20-14)9-13(12)17-10-18-16/h1-5,8-10H,6-7H2,(H,17,18,19)

InChI Key: TXPXWSCXECWFFA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H11 Br F N3 O2

Molecular weight: 376.180

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(3-bromo-2-fluorophenyl)-7,8-dihydro[1,4]dioxino[2,3-g]quinazolin-4-amine
OpenEye OEToolkits	3.1.0.0	~{N}-(3-bromanyl-2-fluoranyl-phenyl)-7,8-dihydro-[1,4]dioxino[2,3-g]quinazolin-4-amine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1cccc(Nc2ncnc3cc4OCCOc4cc32)c1F
InChI	InChI	1.06	InChI=1S/C16H11BrFN3O2/c17-10-2-1-3-11(15(10)18)21-16-9-6-13-14(23-5-4-22-13)7-12(9)19-8-20-16/h1-3,6-8H,4-5H2,(H,19,20,21)
InChIKey	InChI	1.06	MTLUFWWVOINWEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23
SMILES	CACTVS	3.385	Fc1c(Br)cccc1Nc2ncnc3cc4OCCOc4cc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Br)F)Nc2c3cc4c(cc3ncn2)OCCO4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(c(c1)Br)F)Nc2c3cc4c(cc3ncn2)OCCO4

Chemical Database Mapping

Database	Reference ID
PubChem	138513760
SureChEMBL	SCHEMBL20865211