tert-butyl (3R)-3-methyl-4-(4-phenoxyisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl (3R)-3-methyl-4-(4-phenoxyisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl (3R)-3-methyl-4-[(4-phenoxy-5-isoquinolyl)sulfonyl]-1,4-diazepane-1-carboxylate CAS Name: (3R)-3-methyl-4-[(4-phenoxy-5-isoquinolinyl)sulfonyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl (3R)-3-methyl-4-(4-phenoxyisoquinolin-5-yl)sulfonyl-1,4-diazepane-1-carboxylate Traditional Name: (3R)-3-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:

CC1CN(CCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=CC=C4)C(=O)OC(C)(C)C

Isomeric SMILES

C[C@@H]1CN(CCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)OC4=CC=CC=C4)C(=O)OC(C)(C)C

InChI

InChI=1S/C26H31N3O5S/c1-19-18-28(25(30)34-26(2,3)4)14-9-15-29(19)35(31,32)23-13-8-10-20-16-27-17-22(24(20)23)33-21-11-6-5-7-12-21/h5-8,10-13,16-17,19H,9,14-15,18H2,1-4H3/t19-/m1/s1