tert-butyl 7-cyano-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

Systemtic Name: tert-butyl 7-cyano-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate Openeye Name: tert-butyl 3-benzyl-7-cyano-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate CAS Name: 7-cyano-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-benzyl-7-cyano-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate Traditional Name: 3-benzyl-7-cyano-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester Formula: C22H25N3O2 MolecularWeight: 363.4528

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC2=C(C=CC(=C2)C#N)NCC1CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=C(C=CC(=C2)C#N)NCC1CC3=CC=CC=C3

InChI

InChI=1S/C22H25N3O2/c1-22(2,3)27-21(26)25-15-18-11-17(13-23)9-10-20(18)24-14-19(25)12-16-7-5-4-6-8-16/h4-11,19,24H,12,14-15H2,1-3H3