(phenylmethyl) 2-[4-[2-(5-bromanylpyridin-3-yl)ethanoyl]-1,4-diazepan-1-yl]ethanoate

Systemtic Name: (phenylmethyl) 2-[4-[2-(5-bromanylpyridin-3-yl)ethanoyl]-1,4-diazepan-1-yl]ethanoate Openeye Name: benzyl 2-[4-[2-(5-bromo-3-pyridyl)acetyl]-1,4-diazepan-1-yl]acetate CAS Name: 2-[4-[2-(5-bromo-3-pyridinyl)-1-oxoethyl]-1,4-diazepan-1-yl]acetic acid (phenylmethyl) ester IUPAC Name: benzyl 2-[4-[2-(5-bromopyridin-3-yl)acetyl]-1,4-diazepan-1-yl]acetate Traditional Name: 2-[4-[2-(5-bromo-3-pyridyl)acetyl]-1,4-diazepan-1-yl]acetic acid benzyl ester Formula: C21H24BrN3O3 MolecularWeight: 446.33756

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN(C1)C(=O)CC2=CC(=CN=C2)Br)CC(=O)OCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN(C1)C(=O)CC2=CC(=CN=C2)Br)CC(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C21H24BrN3O3/c22-19-11-18(13-23-14-19)12-20(26)25-8-4-7-24(9-10-25)15-21(27)28-16-17-5-2-1-3-6-17/h1-3,5-6,11,13-14H,4,7-10,12,15-16H2