[2-[(3-fluoranyl-4-methyl-phenyl)methylamino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate

Systemtic Name: [2-[(3-fluoranyl-4-methyl-phenyl)methylamino]-2-oxidanylidene-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Openeye Name: [2-[(3-fluoro-4-methyl-phenyl)methylamino]-2-oxo-ethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate CAS Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] ester IUPAC Name: [2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate Traditional Name: 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoic acid [2-[(3-fluoro-4-methyl-benzyl)amino]-2-keto-ethyl] ester Formula: C26H25FN2O5S MolecularWeight: 496.550503

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)F

Isomeric SMILES

CC1=C(C=C(C=C1)CNC(=O)COC(=O)C2=CC(=CC=C2)S(=O)(=O)N3CCC4=CC=CC=C4C3)F

InChI

InChI=1S/C26H25FN2O5S/c1-18-9-10-19(13-24(18)27)15-28-25(30)17-34-26(31)21-7-4-8-23(14-21)35(32,33)29-12-11-20-5-2-3-6-22(20)16-29/h2-10,13-14H,11-12,15-17H2,1H3,(H,28,30)