ethyl (2E,3S)-4-[(3-bromophenyl)carbonylamino]-2-ethylidene-1,3-dihydro-1,5-benzodiazepine-3-carboxylate

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

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1C(=CC)NC2=CC=CC=C2N=C1NC(=O)C3=CC(=CC=C3)Br

Isomeric SMILES

CCOC(=O)[C@H]1/C(=C\C)/NC2=CC=CC=C2N=C1NC(=O)C3=CC(=CC=C3)Br

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/h3,5-12,18,23H,4H2,1-2H3,(H,24,25,26)/b15-3+/t18-/m0/s1