[1-[(4-fluorophenyl)methylamino]-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate

Systemtic Name: [1-[(4-fluorophenyl)methylamino]-1-oxidanylidene-propan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Openeye Name: [2-[(4-fluorophenyl)methylamino]-1-methyl-2-oxo-ethyl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate CAS Name: (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] ester IUPAC Name: [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] (3S)-2-ethylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylate Traditional Name: (3S)-2-esyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid [2-[(4-fluorobenzyl)amino]-2-keto-1-methyl-ethyl] ester Formula: C22H25FN2O5S MolecularWeight: 448.507703

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)N1CC2=CC=CC=C2CC1C(=O)OC(C)C(=O)NCC3=CC=C(C=C3)F

Isomeric SMILES

CCS(=O)(=O)N1CC2=CC=CC=C2C[C@H]1C(=O)OC(C)C(=O)NCC3=CC=C(C=C3)F

InChI

InChI=1S/C22H25FN2O5S/c1-3-31(28,29)25-14-18-7-5-4-6-17(18)12-20(25)22(27)30-15(2)21(26)24-13-16-8-10-19(23)11-9-16/h4-11,15,20H,3,12-14H2,1-2H3,(H,24,26)/t15?,20-/m0/s1