(3R,4S)-3-(2-chloranyl-6-fluoranyl-phenyl)-2-hexyl-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylate

Systemtic Name: (3R,4S)-3-(2-chloranyl-6-fluoranyl-phenyl)-2-hexyl-1-oxidanylidene-3,4-dihydroisoquinoline-4-carboxylate Openeye Name: (3R,4S)-3-(2-chloro-6-fluoro-phenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate CAS Name: (3R,4S)-3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate IUPAC Name: (3R,4S)-3-(2-chloro-6-fluorophenyl)-2-hexyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate Traditional Name: (3R,4S)-3-(2-chloro-6-fluoro-phenyl)-2-hexyl-1-keto-3,4-dihydroisoquinoline-4-carboxylate Formula: C22H22ClFNO3- MolecularWeight: 402.866383

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCN1C(C(C2=CC=CC=C2C1=O)C(=O)[O-])C3=C(C=CC=C3Cl)F

Isomeric SMILES

CCCCCCN1[C@H]([C@H](C2=CC=CC=C2C1=O)C(=O)[O-])C3=C(C=CC=C3Cl)F

InChI

InChI=1S/C22H23ClFNO3/c1-2-3-4-7-13-25-20(19-16(23)11-8-12-17(19)24)18(22(27)28)14-9-5-6-10-15(14)21(25)26/h5-6,8-12,18,20H,2-4,7,13H2,1H3,(H,27,28)/p-1/t18-,20+/m0/s1