ISDA: 6FKJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: DLW

IUPAC Name: (5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C1C[C@@H](c2ccccc2)CC=C1/C=N/c1ccccc1

InChI: InChI=1S/C19H17NO/c21-19-13-16(15-7-3-1-4-8-15)11-12-17(19)14-20-18-9-5-2-6-10-18/h1-10,12,14,16H,11,13H2/b20-14+/t16-/m0/s1

InChI Key: DFIFIKNLKGKODG-RZKQZQCBSA-N

Physiochemical Descriptor:

Formula: C22 H23 N O3

Molecular weight: 349.423

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(5~{S})-2-[(~{E})-~{N}-(2-ethoxyphenyl)-~{C}-methyl-carbonimidoyl]-3-oxidanyl-5-phenyl-cyclohex-2-en-1-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H23NO3/c1-3-26-21-12-8-7-11-18(21)23-15(2)22-19(24)13-17(14-20(22)25)16-9-5-4-6-10-16/h4-12,17,24H,3,13-14H2,1-2H3/b23-15+/t17-/m0/s1
InChIKey	InChI	1.03	SXTKBCIYVZKDSS-BDFKGGEMSA-N
SMILES_CANONICAL	CACTVS	3.385	CCOc1ccccc1N=C(C)C2=C(O)C[C@@H](CC2=O)c3ccccc3
SMILES	CACTVS	3.385	CCOc1ccccc1N=C(C)C2=C(O)C[CH](CC2=O)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	CCOc1ccccc1/N=C(\C)/C2=C(C[C@@H](CC2=O)c3ccccc3)O
SMILES	OpenEye OEToolkits	2.0.6	CCOc1ccccc1N=C(C)C2=C(CC(CC2=O)c3ccccc3)O