ISDA: 9NMD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BY1

IUPAC Name: 3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile

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: C21 H14 Br N3 O2

Molecular weight: 420.259

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-[(3P)-6-bromo-2-hydroxy-3-(isoquinolin-4-yl)-4-oxoquinolin-1(4H)-yl]propanenitrile
OpenEye OEToolkits	3.1.0.0	3-(6-bromanyl-3-isoquinolin-4-yl-2-oxidanyl-4-oxidanylidene-quinolin-1-yl)propanenitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc2c(c1)C(=O)C(=C(O)N2CCC#N)c1cncc2ccccc21
InChI	InChI	1.06	InChI=1S/C21H14BrN3O2/c22-14-6-7-18-16(10-14)20(26)19(21(27)25(18)9-3-8-23)17-12-24-11-13-4-1-2-5-15(13)17/h1-2,4-7,10-12,27H,3,9H2
InChIKey	InChI	1.06	XFSOOCWYYCILLD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC1=C(C(=O)c2cc(Br)ccc2N1CCC#N)c3cncc4ccccc34
SMILES	CACTVS	3.385	OC1=C(C(=O)c2cc(Br)ccc2N1CCC#N)c3cncc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(N(c4ccc(cc4C3=O)Br)CCC#N)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc2c(c1)cncc2C3=C(N(c4ccc(cc4C3=O)Br)CCC#N)O