7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine benzoate

Systemtic Name: 7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine benzoate Openeye Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine benzoate CAS Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine benzoate IUPAC Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine benzoate Traditional Name: (7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)-methyl-amine benzoate Formula: C23H19ClN3O3- MolecularWeight: 420.86826

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O.C1=CC=C(C=C1)C(=O)[O-]

Isomeric SMILES

CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O.C1=CC=C(C=C1)C(=O)[O-]

InChI

InChI=1S/C16H14ClN3O.C7H6O2/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;8-7(9)6-4-2-1-3-5-6/h2-9,21H,10H2,1H3;1-5H,(H,8,9)/p-1