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

Systemtic Name: dimethyl 2-[(4R,5R)-3-cyano-5-phenyl-1-(phenylmethyl)-4,5-dihydroazepin-4-yl]propanedioate Openeye Name: dimethyl 2-[(4R,5R)-1-benzyl-3-cyano-5-phenyl-4,5-dihydroazepin-4-yl]propanedioate CAS Name: 2-[(4R,5R)-3-cyano-5-phenyl-1-(phenylmethyl)-4,5-dihydroazepin-4-yl]propanedioic acid dimethyl ester IUPAC Name: dimethyl 2-[(4R,5R)-1-benzyl-3-cyano-5-phenyl-4,5-dihydroazepin-4-yl]propanedioate Traditional Name: 2-[(4R,5R)-1-benzyl-3-cyano-5-phenyl-4,5-dihydroazepin-4-yl]malonic acid dimethyl ester Formula: C25H24N2O4 MolecularWeight: 416.46906

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C1C(C=CN(C=C1C#N)CC2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC

Isomeric SMILES

COC(=O)C([C@H]1[C@H](C=CN(C=C1C#N)CC2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC

InChI

InChI=1S/C25H24N2O4/c1-30-24(28)23(25(29)31-2)22-20(15-26)17-27(16-18-9-5-3-6-10-18)14-13-21(22)19-11-7-4-8-12-19/h3-14,17,21-23H,16H2,1-2H3/t21-,22-/m1/s1