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

Systemtic Name: dimethyl 2-[(4R,5R)-3-cyano-5-methyl-1-(phenylmethyl)-4,5-dihydroazepin-4-yl]propanedioate Openeye Name: dimethyl 2-[(4R,5R)-1-benzyl-3-cyano-5-methyl-4,5-dihydroazepin-4-yl]propanedioate CAS Name: 2-[(4R,5R)-3-cyano-5-methyl-1-(phenylmethyl)-4,5-dihydroazepin-4-yl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(4R,5R)-1-benzyl-3-cyano-5-methyl-4,5-dihydroazepin-4-yl]propanedioate Traditional Name: 2-[(4R,5R)-1-benzyl-3-cyano-5-methyl-4,5-dihydroazepin-4-yl]malonic acid dimethyl ester Formula: C20H22N2O4 MolecularWeight: 354.39968

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Descriptors Computed from Structure

Canonical SMILES:

CC1C=CN(C=C(C1C(C(=O)OC)C(=O)OC)C#N)CC2=CC=CC=C2

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O4/c1-14-9-10-22(12-15-7-5-4-6-8-15)13-16(11-21)17(14)18(19(23)25-2)20(24)26-3/h4-10,13-14,17-18H,12H2,1-3H3/t14-,17-/m0/s1