[2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] quinoline-2-carboxylate

Systemtic Name: [2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxidanylidene-ethyl] quinoline-2-carboxylate Openeye Name: [2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxo-ethyl] quinoline-2-carboxylate CAS Name: 2-quinolinecarboxylic acid [2-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-2-oxoethyl] ester IUPAC Name: [2-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl] quinoline-2-carboxylate Traditional Name: quinaldic acid [2-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]-2-keto-ethyl] ester Formula: C23H23FN3O3+ MolecularWeight: 408.445423

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=CC=CC=C2F)C(=O)COC(=O)C3=NC4=CC=CC=C4C=C3

Isomeric SMILES

C1CN(CC[NH+]1CC2=CC=CC=C2F)C(=O)COC(=O)C3=NC4=CC=CC=C4C=C3

InChI

InChI=1S/C23H22FN3O3/c24-19-7-3-1-6-18(19)15-26-11-13-27(14-12-26)22(28)16-30-23(29)21-10-9-17-5-2-4-8-20(17)25-21/h1-10H,11-16H2/p+1