3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide

• ChemBase ID: 164808
• Molecular Formular: C20H21FN2O2
• Molecular Mass: 340.3913432
• Monoisotopic Mass: 340.15870614
• SMILES: c1c(ccc2c1CO[C@]2(c1ccc(cc1)F)CCC[N+](C)(C)[O-])C#N
• Canonical SMILES: N#Cc1ccc2c(c1)CO[C@@]2(CCC[N+](C)(C)[O-])c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
• InChIKey: DIOGFDCEWUUSBQ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S)-5-cyano-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide
• IUPAC Traditional name: 3-[(1S)-5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropanamine oxide
• Synonyms: (S)-1-[3-(Dimethyloxidoamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile; (S)-1-[3-(Dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-5-isobenzofurancarbonitrile N1-Oxide; (S)-Citalopram N-Oxide

Database IDs

• CAS Number: 917482-45-2
• PubChem SID: 162258942
• PubChem CID: 15987231

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6365094
• LogD (pH = 7.4): 2.6398842
• Log P: 2.639929
• Molar Refractivity: 96.0651 cm^3
• Polarizability: 35.90351 Å^3
• Polar Surface Area: 59.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true