tert-butyl 4-[4-[2-(4H-quinolin-1-ylsulfanyl)ethanoyl]phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[4-[2-(4H-quinolin-1-ylsulfanyl)ethanoyl]phenyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[4-[2-(4H-quinolin-1-ylsulfanyl)acetyl]phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-[1-oxo-2-(4H-quinolin-1-ylthio)ethyl]phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-[2-(4H-quinolin-1-ylsulfanyl)acetyl]phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-[2-(4H-quinolin-1-ylthio)acetyl]phenyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C27H33N3O3S MolecularWeight: 479.63422

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=C(C=C2)C(=O)CSN3C=CCC4=CC=CC=C43

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CC=C(C=C2)C(=O)CSN3C=CCC4=CC=CC=C43

InChI

InChI=1S/C27H33N3O3S/c1-27(2,3)33-26(32)29-16-7-15-28(18-19-29)23-13-11-22(12-14-23)25(31)20-34-30-17-6-9-21-8-4-5-10-24(21)30/h4-6,8,10-14,17H,7,9,15-16,18-20H2,1-3H3