(6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate

Systemtic Name: (6-chloranyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Openeye Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(5-cyano-2-pyridyl)piperidine-4-carboxylate CAS Name: 1-(5-cyano-2-pyridinyl)-4-piperidinecarboxylic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester IUPAC Name: (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl 1-(5-cyanopyridin-2-yl)piperidine-4-carboxylate Traditional Name: 1-(5-cyano-2-pyridyl)isonipecotic acid (6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl ester Formula: C22H22ClN3O4 MolecularWeight: 427.88078

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1COC2=C(C(=CC(=C2)COC(=O)C3CCN(CC3)C4=NC=C(C=C4)C#N)Cl)OC1

Isomeric SMILES

C1COC2=C(C(=CC(=C2)COC(=O)C3CCN(CC3)C4=NC=C(C=C4)C#N)Cl)OC1

InChI

InChI=1S/C22H22ClN3O4/c23-18-10-16(11-19-21(18)29-9-1-8-28-19)14-30-22(27)17-4-6-26(7-5-17)20-3-2-15(12-24)13-25-20/h2-3,10-11,13,17H,1,4-9,14H2