tert-butyl 8-nitro-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate

Systemtic Name: tert-butyl 8-nitro-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate Openeye Name: tert-butyl 3-benzyl-8-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate CAS Name: 8-nitro-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-benzyl-8-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate Traditional Name: 3-benzyl-8-nitro-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester Formula: C21H25N3O4 MolecularWeight: 383.4409

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC2=C(C=C(C=C2)[N+](=O)[O-])NCC1CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=C(C=C(C=C2)[N+](=O)[O-])NCC1CC3=CC=CC=C3

InChI

InChI=1S/C21H25N3O4/c1-21(2,3)28-20(25)23-14-16-9-10-17(24(26)27)12-19(16)22-13-18(23)11-15-7-5-4-6-8-15/h4-10,12,18,22H,11,13-14H2,1-3H3