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

Systemtic Name: 3-(2-morpholin-4-ium-4-ylethyl)-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-(2-morpholin-4-ium-4-ylethyl)-1-phenyl-5H-2,3-benzodiazepin-4-one CAS Name: (Z)-4-hydroxy-4-oxo-2-butenoate; 3-[2-(4-morpholin-4-iumyl)ethyl]-1-phenyl-5H-2,3-benzodiazepin-4-one IUPAC Name: (Z)-4-hydroxy-4-oxobut-2-enoate; 3-(2-morpholin-4-ium-4-ylethyl)-1-phenyl-5H-2,3-benzodiazepin-4-one Traditional Name: (Z)-4-hydroxy-4-keto-but-2-enoate; 3-(2-morpholin-4-ium-4-ylethyl)-1-phenyl-5H-2,3-benzodiazepin-4-one Formula: C25H27N3O6 MolecularWeight: 465.49838

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Descriptors Computed from Structure

Canonical SMILES:

C1COCC[NH+]1CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C1COCC[NH+]1CCN2C(=O)CC3=CC=CC=C3C(=N2)C4=CC=CC=C4.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C21H23N3O2.C4H4O4/c25-20-16-18-8-4-5-9-19(18)21(17-6-2-1-3-7-17)22-24(20)11-10-23-12-14-26-15-13-23;5-3(6)1-2-4(7)8/h1-9H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1-