(phenylmethyl) 4-[(4-fluoranyl-1-oxidanylidene-2H-isoquinolin-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-[(4-fluoranyl-1-oxidanylidene-2H-isoquinolin-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[(4-fluoro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[(4-fluoro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-[(4-fluoro-1-oxo-2H-isoquinolin-5-yl)sulfonyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[(4-fluoro-1-keto-2H-isoquinolin-5-yl)sulfonyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C22H22FN3O5S MolecularWeight: 459.490583

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)S(=O)(=O)C2=CC=CC3=C2C(=CNC3=O)F)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)S(=O)(=O)C2=CC=CC3=C2C(=CNC3=O)F)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C22H22FN3O5S/c23-18-14-24-21(27)17-8-4-9-19(20(17)18)32(29,30)26-11-5-10-25(12-13-26)22(28)31-15-16-6-2-1-3-7-16/h1-4,6-9,14H,5,10-13,15H2,(H,24,27)