methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methylamino]-3-methyl-butanoate

Systemtic Name: methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methylamino]-3-methyl-butanoate Openeye Name: methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methylamino]-3-methyl-butanoate CAS Name: (2S)-2-[(5-cyano-2-benzo[b][1]benzoxepinyl)methylamino]-3-methylbutanoic acid methyl ester IUPAC Name: methyl (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methylamino]-3-methylbutanoate Traditional Name: (2S)-2-[(5-cyanobenzo[b][1]benzoxepin-2-yl)methylamino]-3-methyl-butyric acid methyl ester Formula: C22H22N2O3 MolecularWeight: 362.42168

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(=O)OC)NCC1=CC2=C(C=C1)C(=CC3=CC=CC=C3O2)C#N

Isomeric SMILES

CC(C)[C@@H](C(=O)OC)NCC1=CC2=C(C=C1)C(=CC3=CC=CC=C3O2)C#N

InChI

InChI=1S/C22H22N2O3/c1-14(2)21(22(25)26-3)24-13-15-8-9-18-17(12-23)11-16-6-4-5-7-19(16)27-20(18)10-15/h4-11,14,21,24H,13H2,1-3H3/t21-/m0/s1