(phenylmethyl) 4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: (phenylmethyl) 4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: benzyl 4-[(4-methyl-5-isoquinolyl)sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[(4-methyl-5-isoquinolinyl)sulfonyl]-1,4-diazepane-1-carboxylic acid (phenylmethyl) ester IUPAC Name: benzyl 4-(4-methylisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 4-[(4-methyl-5-isoquinolyl)sulfonyl]-1,4-diazepane-1-carboxylic acid benzyl ester Formula: C23H25N3O4S MolecularWeight: 439.5273

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CCCN(CC3)C(=O)OCC4=CC=CC=C4

Isomeric SMILES

CC1=C2C(=CN=C1)C=CC=C2S(=O)(=O)N3CCCN(CC3)C(=O)OCC4=CC=CC=C4

InChI

InChI=1S/C23H25N3O4S/c1-18-15-24-16-20-9-5-10-21(22(18)20)31(28,29)26-12-6-11-25(13-14-26)23(27)30-17-19-7-3-2-4-8-19/h2-5,7-10,15-16H,6,11-14,17H2,1H3