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

Systemtic Name: tert-butyl 4-[6-(3-bromophenyl)-3-cyano-pyridin-2-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[6-(3-bromophenyl)-3-cyano-2-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[6-(3-bromophenyl)-3-cyano-2-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[6-(3-bromophenyl)-3-cyanopyridin-2-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[6-(3-bromophenyl)-3-cyano-2-pyridyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C22H25BrN4O2 MolecularWeight: 457.3635

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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=C3)Br)C#N

Isomeric SMILES

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

InChI

InChI=1S/C22H25BrN4O2/c1-22(2,3)29-21(28)27-11-5-10-26(12-13-27)20-17(15-24)8-9-19(25-20)16-6-4-7-18(23)14-16/h4,6-9,14H,5,10-13H2,1-3H3