tert-butyl 4-(3-cyano-6-pyridin-2-yl-pyridin-2-yl)-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-(3-cyano-6-pyridin-2-yl-pyridin-2-yl)-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[3-cyano-6-(2-pyridyl)-2-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[3-cyano-6-(2-pyridinyl)-2-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-(3-cyano-6-pyridin-2-ylpyridin-2-yl)-1,4-diazepane-1-carboxylate Traditional Name: 4-[3-cyano-6-(2-pyridyl)-2-pyridyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H25N5O2 MolecularWeight: 379.4555

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=C(C=CC(=N2)C3=CC=CC=N3)C#N

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=C(C=CC(=N2)C3=CC=CC=N3)C#N

InChI

InChI=1S/C21H25N5O2/c1-21(2,3)28-20(27)26-12-6-11-25(13-14-26)19-16(15-22)8-9-18(24-19)17-7-4-5-10-23-17/h4-5,7-10H,6,11-14H2,1-3H3