ISDA: 9RFT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFT

IUPAC Name: 6-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]-2-(phenylmethyl)phthalazin-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1c2ccc(S(=O)(=O)c3cccc4nonc34)cc2cnn1Cc1ccccc1

InChI: InChI=1S/C21H14N4O4S/c26-21-17-10-9-16(30(27,28)19-8-4-7-18-20(19)24-29-23-18)11-15(17)12-22-25(21)13-14-5-2-1-3-6-14/h1-12H,13H2

InChI Key: FJVHANKAPBSFIW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H19 N5 O4 S

Molecular weight: 461.493

Hydrogen Bond Acceptor: 9

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-[[7-(dimethylamino)-2,1,3-benzoxadiazol-4-yl]sulfonyl]-2-(phenylmethyl)phthalazin-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19N5O4S/c1-27(2)19-10-11-20(22-21(19)25-32-26-22)33(30,31)17-8-9-18-16(12-17)13-24-28(23(18)29)14-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3
InChIKey	InChI	1.06	BGLXKNGITCRQJR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)c3ccc4C(=O)N(Cc5ccccc5)N=Cc4c3
SMILES	CACTVS	3.385	CN(C)c1ccc(c2nonc12)[S](=O)(=O)c3ccc4C(=O)N(Cc5ccccc5)N=Cc4c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)c3ccc4c(c3)C=NN(C4=O)Cc5ccccc5
SMILES	OpenEye OEToolkits	2.0.7	CN(C)c1ccc(c2c1non2)S(=O)(=O)c3ccc4c(c3)C=NN(C4=O)Cc5ccccc5