tert-butyl 4-[4-(1-cyano-4-phenyl-cyclohexa-2,5-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[4-(1-cyano-4-phenyl-cyclohexa-2,5-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[4-(1-cyano-4-phenyl-cyclohexa-2,5-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[4-(1-cyano-4-phenyl-1-cyclohexa-2,5-dienyl)but-3-ynyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[4-(1-cyano-4-phenylcyclohexa-2,5-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[4-(1-cyano-4-phenyl-cyclohexa-2,5-dien-1-yl)but-3-ynyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C27H33N3O2 MolecularWeight: 431.56982

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)CCC#CC2(C=CC(C=C2)C3=CC=CC=C3)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)CCC#CC2(C=CC(C=C2)C3=CC=CC=C3)C#N

InChI

InChI=1S/C27H33N3O2/c1-26(2,3)32-25(31)30-19-9-18-29(20-21-30)17-8-7-14-27(22-28)15-12-24(13-16-27)23-10-5-4-6-11-23/h4-6,10-13,15-16,24H,8-9,17-21H2,1-3H3