tert-butyl 7-methyl-4-(4-phenoxyisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 7-methyl-4-(4-phenoxyisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 7-methyl-4-[(4-phenoxy-5-isoquinolyl)sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: 7-methyl-4-[(4-phenoxy-5-isoquinolinyl)sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 7-methyl-4-(4-phenoxyisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: 7-methyl-4-[(4-phenoxy-5-isoquinolyl)sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C26H31N3O5S MolecularWeight: 497.60644

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCN(CCN1C(=O)OC(C)(C)C)S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=CC=C4

Isomeric SMILES

CC1CCN(CCN1C(=O)OC(C)(C)C)S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=CC=C4

InChI

InChI=1S/C26H31N3O5S/c1-19-13-14-28(15-16-29(19)25(30)34-26(2,3)4)35(31,32)23-12-8-9-20-17-27-18-22(24(20)23)33-21-10-6-5-7-11-21/h5-12,17-19H,13-16H2,1-4H3