dimethyl 2-[(4R,5R)-3-cyano-5-ethoxycarbonyl-1-(phenylmethyl)-4,5-dihydroazepin-4-yl]propanedioate

Systemtic Name: dimethyl 2-[(4R,5R)-3-cyano-5-ethoxycarbonyl-1-(phenylmethyl)-4,5-dihydroazepin-4-yl]propanedioate Openeye Name: dimethyl 2-[(4R,5R)-1-benzyl-3-cyano-5-ethoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate CAS Name: 2-[(4R,5R)-3-cyano-5-ethoxycarbonyl-1-(phenylmethyl)-4,5-dihydroazepin-4-yl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(4R,5R)-1-benzyl-3-cyano-5-ethoxycarbonyl-4,5-dihydroazepin-4-yl]propanedioate Traditional Name: 2-[(4R,5R)-1-benzyl-5-carbethoxy-3-cyano-4,5-dihydroazepin-4-yl]malonic acid dimethyl ester Formula: C22H24N2O6 MolecularWeight: 412.43576

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C=CN(C=C(C1C(C(=O)OC)C(=O)OC)C#N)CC2=CC=CC=C2

Isomeric SMILES

CCOC(=O)[C@H]1C=CN(C=C([C@H]1C(C(=O)OC)C(=O)OC)C#N)CC2=CC=CC=C2

InChI

InChI=1S/C22H24N2O6/c1-4-30-20(25)17-10-11-24(13-15-8-6-5-7-9-15)14-16(12-23)18(17)19(21(26)28-2)22(27)29-3/h5-11,14,17-19H,4,13H2,1-3H3/t17-,18+/m0/s1