ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-isoquinolin-3-ylcarbonyl-piperidine-3-carboxylate

Systemtic Name: ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-isoquinolin-3-ylcarbonyl-piperidine-3-carboxylate Openeye Name: ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate CAS Name: (3S)-3-[(4-fluorophenyl)methyl]-1-[3-isoquinolinyl(oxo)methyl]-3-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-3-[(4-fluorophenyl)methyl]-1-(isoquinoline-3-carbonyl)piperidine-3-carboxylate Traditional Name: (3S)-3-(4-fluorobenzyl)-1-(isoquinoline-3-carbonyl)nipecotic acid ethyl ester Formula: C25H25FN2O3 MolecularWeight: 420.476003

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1(CCCN(C1)C(=O)C2=CC3=CC=CC=C3C=N2)CC4=CC=C(C=C4)F

Isomeric SMILES

CCOC(=O)[C@@]1(CCCN(C1)C(=O)C2=CC3=CC=CC=C3C=N2)CC4=CC=C(C=C4)F

InChI

InChI=1S/C25H25FN2O3/c1-2-31-24(30)25(15-18-8-10-21(26)11-9-18)12-5-13-28(17-25)23(29)22-14-19-6-3-4-7-20(19)16-27-22/h3-4,6-11,14,16H,2,5,12-13,15,17H2,1H3/t25-/m0/s1