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

Systemtic Name: 7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine ethanoate Openeye Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine acetate CAS Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine acetate IUPAC Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine acetate Traditional Name: (7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)-methyl-amine acetate Formula: C18H17ClN3O3- MolecularWeight: 358.79888

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C16H14ClN3O.C2H4O2/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;1-2(3)4/h2-9,21H,10H2,1H3;1H3,(H,3,4)/p-1