ISDA: 22HA

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1FFR

IUPAC Name: 3-chloranyl-~{N}-(3,4-dimethoxyphenyl)-4-[[(1~{R},2~{S})-2-methyl-3-oxidanylidene-cyclopentyl]amino]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1CC[C@@H](Nc2ccc(C(=O)Nc3ccccc3)cc2)C1

InChI: InChI=1S/C18H18N2O2/c21-17-11-10-16(12-17)19-15-8-6-13(7-9-15)18(22)20-14-4-2-1-3-5-14/h1-9,16,19H,10-12H2,(H,20,22)/t16-/m1/s1

InChI Key: UYQGFVWDTQCGIS-MRXNPFEDSA-N

Physiochemical Descriptor:

Formula: C21 H23 Cl N2 O4

Molecular weight: 402.871

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 9

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-chloranyl-~{N}-(3,4-dimethoxyphenyl)-4-[[(1~{R},2~{S})-2-methyl-3-oxidanylidene-cyclopentyl]amino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H23ClN2O4/c1-12-16(7-8-18(12)25)24-17-6-4-13(10-15(17)22)21(26)23-14-5-9-19(27-2)20(11-14)28-3/h4-6,9-12,16,24H,7-8H2,1-3H3,(H,23,26)/t12-,16+/m0/s1
InChIKey	InChI	1.06	QGLHLBLDHAYKOJ-BLLLJJGKSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(NC(=O)c2ccc(N[C@@H]3CCC(=O)[C@H]3C)c(Cl)c2)cc1OC
SMILES	CACTVS	3.385	COc1ccc(NC(=O)c2ccc(N[CH]3CCC(=O)[CH]3C)c(Cl)c2)cc1OC
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@H]1[C@@H](CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(c(c3)OC)OC
SMILES	OpenEye OEToolkits	2.0.7	CC1C(CCC1=O)Nc2ccc(cc2Cl)C(=O)Nc3ccc(c(c3)OC)OC