methyl 4-[2-(1-adamantylsulfanyl)phenyl]-1,4-diazepane-1-carboxylate

Systemtic Name: methyl 4-[2-(1-adamantylsulfanyl)phenyl]-1,4-diazepane-1-carboxylate Openeye Name: methyl 4-[2-(1-adamantylsulfanyl)phenyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[2-(1-adamantylthio)phenyl]-1,4-diazepane-1-carboxylic acid methyl ester IUPAC Name: methyl 4-[2-(1-adamantylsulfanyl)phenyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[2-(1-adamantylthio)phenyl]-1,4-diazepane-1-carboxylic acid methyl ester Formula: C23H32N2O2S MolecularWeight: 400.57738

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)N1CCCN(CC1)C2=CC=CC=C2SC34CC5CC(C3)CC(C5)C4

Isomeric SMILES

COC(=O)N1CCCN(CC1)C2=CC=CC=C2SC34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C23H32N2O2S/c1-27-22(26)25-8-4-7-24(9-10-25)20-5-2-3-6-21(20)28-23-14-17-11-18(15-23)13-19(12-17)16-23/h2-3,5-6,17-19H,4,7-16H2,1H3