(phenylmethyl) 4-(4-fluoranyl-2-oxidanidyl-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(4-fluoranyl-2-oxidanidyl-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-(4-fluoro-2-oxido-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate CAS Name: 4-[(4-fluoro-2-oxido-5-isoquinolin-2-iumyl)sulfonyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(4-fluoro-2-oxidoisoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-(4-fluoro-2-oxido-isoquinolin-2-ium-5-yl)sulfonyl-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C22H22FN3O5S MolecularWeight: 459.490583

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)S(=O)(=O)C2=CC=CC3=C[N+](=CC(=C32)F)[O-])C(=O)OCC4=CC=CC=C4

Isomeric SMILES

C1CN(CCN(C1)S(=O)(=O)C2=CC=CC3=C[N+](=CC(=C32)F)[O-])C(=O)OCC4=CC=CC=C4

InChI

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