1-[1,3-benzodioxol-5-yl-(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-1,4-diazepane

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(2-bromanyl-4,5-dimethoxy-phenyl)methyl]-1,4-diazepane Openeye Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]-1,4-diazepane CAS Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]-1,4-diazepane IUPAC Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxyphenyl)methyl]-1,4-diazepane Traditional Name: 1-[1,3-benzodioxol-5-yl-(2-bromo-4,5-dimethoxy-phenyl)methyl]-1,4-diazepane Formula: C21H25BrN2O4 MolecularWeight: 449.3382

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCNCC4)Br)OC

Isomeric SMILES

COC1=C(C=C(C(=C1)C(C2=CC3=C(C=C2)OCO3)N4CCCNCC4)Br)OC

InChI

InChI=1S/C21H25BrN2O4/c1-25-18-11-15(16(22)12-19(18)26-2)21(24-8-3-6-23-7-9-24)14-4-5-17-20(10-14)28-13-27-17/h4-5,10-12,21,23H,3,6-9,13H2,1-2H3