2-(8-isocyanato-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)ethanoate

Systemtic Name: 2-(8-isocyanato-3-oxidanylidene-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)ethanoate Openeye Name: 2-(8-isocyanato-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate CAS Name: 2-(8-isocyanato-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate IUPAC Name: 2-(8-isocyanato-3-oxo-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate Traditional Name: 2-(8-isocyanato-3-keto-4-phenethyl-2,5-dihydro-1H-1,4-benzodiazepin-2-yl)acetate Formula: C20H18N3O4- MolecularWeight: 364.37462

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Descriptors Computed from Structure

Canonical SMILES:

C1C2=C(C=C(C=C2)N=C=O)NC(C(=O)N1CCC3=CC=CC=C3)CC(=O)[O-]

Isomeric SMILES

C1C2=C(C=C(C=C2)N=C=O)NC(C(=O)N1CCC3=CC=CC=C3)CC(=O)[O-]

InChI

InChI=1S/C20H19N3O4/c24-13-21-16-7-6-15-12-23(9-8-14-4-2-1-3-5-14)20(27)18(11-19(25)26)22-17(15)10-16/h1-7,10,18,22H,8-9,11-12H2,(H,25,26)/p-1