(E)-4-[4-(3-cyano-7-methoxy-quinolin-2-yl)-1,4-diazepan-1-yl]-4-oxidanylidene-but-2-enoic acid

Systemtic Name: (E)-4-[4-(3-cyano-7-methoxy-quinolin-2-yl)-1,4-diazepan-1-yl]-4-oxidanylidene-but-2-enoic acid Openeye Name: (E)-4-[4-(3-cyano-7-methoxy-2-quinolyl)-1,4-diazepan-1-yl]-4-oxo-but-2-enoic acid CAS Name: (E)-4-[4-(3-cyano-7-methoxy-2-quinolinyl)-1,4-diazepan-1-yl]-4-oxo-2-butenoic acid IUPAC Name: (E)-4-[4-(3-cyano-7-methoxyquinolin-2-yl)-1,4-diazepan-1-yl]-4-oxobut-2-enoic acid Traditional Name: (E)-4-[4-(3-cyano-7-methoxy-2-quinolyl)-1,4-diazepan-1-yl]-4-keto-but-2-enoic acid Formula: C20H20N4O4 MolecularWeight: 380.3972

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC2=C(C=C1)C=C(C(=N2)N3CCCN(CC3)C(=O)C=CC(=O)O)C#N

Isomeric SMILES

COC1=CC2=C(C=C1)C=C(C(=N2)N3CCCN(CC3)C(=O)/C=C/C(=O)O)C#N

InChI

InChI=1S/C20H20N4O4/c1-28-16-4-3-14-11-15(13-21)20(22-17(14)12-16)24-8-2-7-23(9-10-24)18(25)5-6-19(26)27/h3-6,11-12H,2,7-10H2,1H3,(H,26,27)/b6-5+