ISDA: 9NMC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BY2

IUPAC Name: (3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)quinolin-4(1H)-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c(-c2cncc3ccccc23)c[nH]c2ccccc12

InChI: InChI=1S/C18H12N2O/c21-18-14-7-3-4-8-17(14)20-11-16(18)15-10-19-9-12-5-1-2-6-13(12)15/h1-11H,(H,20,21)

InChI Key: DNFUCAZKAZVUIA-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H11 Br N2 O2

Molecular weight: 367.196

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 2

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)quinolin-4(1H)-one
OpenEye OEToolkits	3.1.0.0	6-bromanyl-3-isoquinolin-4-yl-2-oxidanyl-1~{H}-quinolin-4-one

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc2NC(O)=C(C(=O)c2c1)c1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C18H11BrN2O2/c19-11-5-6-15-13(7-11)17(22)16(18(23)21-15)14-9-20-8-10-3-1-2-4-12(10)14/h1-9H,(H2,21,22,23)
InChIKey	InChI	1.06	JGLHSEXDGKIYJL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)c2cc(Br)ccc2N1)c3cncc4ccccc34
SMILES	CACTVS	3.385	OC1=C(C(=O)c2cc(Br)ccc2N1)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4ccc(cc4C3=O)Br)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(Nc4ccc(cc4C3=O)Br)O