ethyl 4-[(3-bromophenyl)carbonylamino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate

Systemtic Name: ethyl 4-[(3-bromophenyl)carbonylamino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate Openeye Name: ethyl 4-[(3-bromobenzoyl)amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate CAS Name: 4-[[(3-bromophenyl)-oxomethyl]amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3-bromobenzoyl)amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylate Traditional Name: 4-[(3-bromobenzoyl)amino]-2-ethyl-1H-1,5-benzodiazepine-3-carboxylic acid ethyl ester Formula: C21H20BrN3O3 MolecularWeight: 442.3058

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Descriptors Computed from Structure

Canonical SMILES:

CCC1=C(C(=NC2=CC=CC=C2N1)NC(=O)C3=CC(=CC=C3)Br)C(=O)OCC

Isomeric SMILES

CCC1=C(C(=NC2=CC=CC=C2N1)NC(=O)C3=CC(=CC=C3)Br)C(=O)OCC

InChI

InChI=1S/C21H20BrN3O3/c1-3-15-18(21(27)28-4-2)19(24-17-11-6-5-10-16(17)23-15)25-20(26)13-8-7-9-14(22)12-13/h5-12,23H,3-4H2,1-2H3,(H,24,25,26)