ethyl 4-[(S)-(1-ethyl-6-methyl-2-oxidanyl-4-oxidanylidene-pyridin-3-yl)-(4-fluorophenyl)methyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(S)-(1-ethyl-6-methyl-2-oxidanyl-4-oxidanylidene-pyridin-3-yl)-(4-fluorophenyl)methyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(S)-(1-ethyl-2-hydroxy-6-methyl-4-oxo-3-pyridyl)-(4-fluorophenyl)methyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(S)-(1-ethyl-2-hydroxy-6-methyl-4-oxo-3-pyridinyl)-(4-fluorophenyl)methyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(S)-(1-ethyl-2-hydroxy-6-methyl-4-oxopyridin-3-yl)-(4-fluorophenyl)methyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(S)-(1-ethyl-2-hydroxy-4-keto-6-methyl-3-pyridyl)-(4-fluorophenyl)methyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H29FN3O4+ MolecularWeight: 418.481763

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Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=CC(=O)C(=C1O)C(C2=CC=C(C=C2)F)[NH+]3CCN(CC3)C(=O)OCC)C

Isomeric SMILES

CCN1C(=CC(=O)C(=C1O)[C@H](C2=CC=C(C=C2)F)[NH+]3CCN(CC3)C(=O)OCC)C

InChI

InChI=1S/C22H28FN3O4/c1-4-26-15(3)14-18(27)19(21(26)28)20(16-6-8-17(23)9-7-16)24-10-12-25(13-11-24)22(29)30-5-2/h6-9,14,20,28H,4-5,10-13H2,1-3H3/p+1/t20-/m0/s1