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

Systemtic Name: tert-butyl 4-[5-(3-nitrophenyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[5-(3-nitrophenyl)-3-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[5-(3-nitrophenyl)-3-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[5-(3-nitrophenyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[5-(3-nitrophenyl)-3-pyridyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C21H26N4O4 MolecularWeight: 398.45554

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CN=CC(=C2)C3=CC(=CC=C3)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CN=CC(=C2)C3=CC(=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H26N4O4/c1-21(2,3)29-20(26)24-9-5-8-23(10-11-24)19-13-17(14-22-15-19)16-6-4-7-18(12-16)25(27)28/h4,6-7,12-15H,5,8-11H2,1-3H3