ethyl (4S,5S)-6-cyano-5-phenylazanyl-1-(phenylmethyl)-4,5-dihydroazepine-4-carboxylate

Systemtic Name: ethyl (4S,5S)-6-cyano-5-phenylazanyl-1-(phenylmethyl)-4,5-dihydroazepine-4-carboxylate Openeye Name: ethyl (4S,5S)-5-anilino-1-benzyl-6-cyano-4,5-dihydroazepine-4-carboxylate CAS Name: (4S,5S)-5-anilino-6-cyano-1-(phenylmethyl)-4,5-dihydroazepine-4-carboxylic acid ethyl ester IUPAC Name: ethyl (4S,5S)-5-anilino-1-benzyl-6-cyano-4,5-dihydroazepine-4-carboxylate Traditional Name: (4S,5S)-5-anilino-1-benzyl-6-cyano-4,5-dihydroazepine-4-carboxylic acid ethyl ester Formula: C23H23N3O2 MolecularWeight: 373.44762

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C=CN(C=C(C1NC2=CC=CC=C2)C#N)CC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)[C@H]1C=CN(C=C([C@H]1NC2=CC=CC=C2)C#N)CC3=CC=CC=C3

InChI

InChI=1S/C23H23N3O2/c1-2-28-23(27)21-13-14-26(16-18-9-5-3-6-10-18)17-19(15-24)22(21)25-20-11-7-4-8-12-20/h3-14,17,21-22,25H,2,16H2,1H3/t21-,22+/m0/s1