(E)-but-2-enedioic acid; 7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine

Systemtic Name: (E)-but-2-enedioic acid; 7-chloranyl-N-methyl-4-oxidanyl-5-phenyl-3H-1,4-benzodiazepin-2-imine Openeye Name: 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine; fumaric acid CAS Name: (E)-2-butenedioic acid; 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine IUPAC Name: (E)-but-2-enedioic acid; 7-chloro-4-hydroxy-N-methyl-5-phenyl-3H-1,4-benzodiazepin-2-imine Traditional Name: (7-chloro-4-hydroxy-5-phenyl-3H-1,4-benzodiazepin-2-ylidene)-methyl-amine; fumaric acid Formula: C20H18ClN3O5 MolecularWeight: 415.82702

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O.C(=C/C(=O)O)\C(=O)O

InChI

InChI=1S/C16H14ClN3O.C4H4O4/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15;5-3(6)1-2-4(7)8/h2-9,21H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+