ISDA: 9RDF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JEB

IUPAC Name: 6-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]-2-(1~{H}-pyrazol-4-ylmethyl)isoquinolin-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccc(S(=O)(=O)c3cccc4nonc34)cc2ccn1Cc1cn[nH]c1

InChI: InChI=1S/C19H13N5O4S/c25-19-15-5-4-14(8-13(15)6-7-24(19)11-12-9-20-21-10-12)29(26,27)17-3-1-2-16-18(17)23-28-22-16/h1-10H,11H2,(H,20,21)

InChI Key: HSBJEOCBLVJTED-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H18 N6 O4 S

Molecular weight: 450.470

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 1

Rotatable Bonds: 7

Heavy Atoms: 32

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]-2-(1~{H}-pyrazol-4-ylmethyl)isoquinolin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H18N6O4S/c1-26(2)17-5-6-18(20-19(17)24-31-25-20)32(29,30)15-3-4-16-14(9-15)7-8-27(21(16)28)12-13-10-22-23-11-13/h3-11H,12H2,1-2H3,(H,22,23)
InChIKey	InChI	1.06	MXZCIUSEAUFCEL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)c3ccc4C(=O)N(Cc5c[nH]nc5)C=Cc4c3
SMILES	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)c3ccc4C(=O)N(Cc5c[nH]nc5)C=Cc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)c3ccc4c(c3)C=CN(C4=O)Cc5c[nH]nc5
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)c3ccc4c(c3)C=CN(C4=O)Cc5c[nH]nc5