tert-butyl 4-[5-(2-phenylethynyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[5-(2-phenylethynyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[5-(2-phenylethynyl)-3-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[5-(2-phenylethynyl)-3-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[5-(2-phenylethynyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[5-(2-phenylethynyl)-3-pyridyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C23H27N3O2 MolecularWeight: 377.47938

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CN=CC(=C2)C#CC3=CC=CC=C3

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CN=CC(=C2)C#CC3=CC=CC=C3

InChI

InChI=1S/C23H27N3O2/c1-23(2,3)28-22(27)26-13-7-12-25(14-15-26)21-16-20(17-24-18-21)11-10-19-8-5-4-6-9-19/h4-6,8-9,16-18H,7,12-15H2,1-3H3