3-(3-morpholin-4-ium-4-ylpropyl)-1-phenyl-5H-2,3-benzodiazepin-4-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 3-(3-morpholin-4-ium-4-ylpropyl)-1-phenyl-5H-2,3-benzodiazepin-4-one; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: (Z)-4-hydroxy-4-oxo-but-2-enoate; 3-(3-morpholin-4-ium-4-ylpropyl)-1-phenyl-5H-2,3-benzodiazepin-4-one CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 3-[3-(4-morpholin-4-iumyl)propyl]-1-phenyl-5H-2,3-benzodiazepin-4-one IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 3-(3-morpholin-4-ium-4-ylpropyl)-1-phenyl-5H-2,3-benzodiazepin-4-one Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 3-(3-morpholin-4-ium-4-ylpropyl)-1-phenyl-5H-2,3-benzodiazepin-4-one Formula: C26H29N3O6 MolecularWeight: 479.52496

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CCCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1COCC[NH+]1CCCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C22H25N3O2.C4H4O4/c26-21-17-19-9-4-5-10-20(19)22(18-7-2-1-3-8-18)23-25(21)12-6-11-24-13-15-27-16-14-24;5-3(6)1-2-4(7)8/h1-5,7-10H,6,11-17H2;1-2H,(H,5,6)(H,7,8)/b;2-1-