ethyl 6-[4-[(1S)-2-azanyl-1-(4-fluorophenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate

Systemtic Name: ethyl 6-[4-[(1S)-2-azanyl-1-(4-fluorophenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Openeye Name: ethyl 6-[4-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxo-ethyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate CAS Name: 6-[4-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]-1-piperazin-4-iumyl]-3-pyridinecarboxylic acid ethyl ester IUPAC Name: ethyl 6-[4-[(1S)-2-amino-1-(4-fluorophenyl)-2-oxoethyl]piperazin-4-ium-1-yl]pyridine-3-carboxylate Traditional Name: 6-[4-[(1S)-2-amino-1-(4-fluorophenyl)-2-keto-ethyl]piperazin-4-ium-1-yl]nicotinic acid ethyl ester Formula: C20H24FN4O3+ MolecularWeight: 387.427963

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)C(C3=CC=C(C=C3)F)C(=O)N

Isomeric SMILES

CCOC(=O)C1=CN=C(C=C1)N2CC[NH+](CC2)[C@@H](C3=CC=C(C=C3)F)C(=O)N

InChI

InChI=1S/C20H23FN4O3/c1-2-28-20(27)15-5-8-17(23-13-15)24-9-11-25(12-10-24)18(19(22)26)14-3-6-16(21)7-4-14/h3-8,13,18H,2,9-12H2,1H3,(H2,22,26)/p+1/t18-/m0/s1