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

Systemtic Name: tert-butyl 7-bromanyl-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate Openeye Name: tert-butyl 3-benzyl-7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate CAS Name: 7-bromo-3-(phenylmethyl)-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 3-benzyl-7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylate Traditional Name: 3-benzyl-7-bromo-1,2,3,5-tetrahydro-1,4-benzodiazepine-4-carboxylic acid tert-butyl ester Formula: C21H25BrN2O2 MolecularWeight: 417.3394

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CC2=C(C=CC(=C2)Br)NCC1CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CC2=C(C=CC(=C2)Br)NCC1CC3=CC=CC=C3

InChI

InChI=1S/C21H25BrN2O2/c1-21(2,3)26-20(25)24-14-16-12-17(22)9-10-19(16)23-13-18(24)11-15-7-5-4-6-8-15/h4-10,12,18,23H,11,13-14H2,1-3H3