1-(3-fluoranylbenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate

Systemtic Name: 1-(3-fluoranylbenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium; (Z)-4-oxidanyl-4-oxidanylidene-but-2-enoate Openeye Name: 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium; (Z)-4-hydroxy-4-oxo-but-2-enoate CAS Name: 1-(3-fluoro-5-benzo[b][1]benzoxepinyl)-4-methylpiperazin-4-ium; (Z)-4-hydroxy-4-oxo-2-butenoate IUPAC Name: 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methylpiperazin-4-ium; (Z)-4-hydroxy-4-oxobut-2-enoate Traditional Name: 1-(3-fluorobenzo[b][1]benzoxepin-5-yl)-4-methyl-piperazin-4-ium; (Z)-4-hydroxy-4-keto-but-2-enoate Formula: C23H23FN2O5 MolecularWeight: 426.437523

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Descriptors Computed from Structure

Canonical SMILES:

C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)F.C(=CC(=O)[O-])C(=O)O

Isomeric SMILES

C[NH+]1CCN(CC1)C2=CC3=CC=CC=C3OC4=C2C=C(C=C4)F.C(=C\C(=O)[O-])\C(=O)O

InChI

InChI=1S/C19H19FN2O.C4H4O4/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19;5-3(6)1-2-4(7)8/h2-7,12-13H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-