1-(2H5)ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine

• ChemBase ID: 162451
• Molecular Formular: C23H30FN3
• Molecular Mass: 367.5028032
• Monoisotopic Mass: 367.2423762
• SMILES: C1CCCc2c(CC1)nc(cc2c1ccc(cc1)F)N1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1nc2CCCCCCc2c(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H30FN3/c1-2-26-13-15-27(16-14-26)23-17-21(18-9-11-19(24)12-10-18)20-7-5-3-4-6-8-22(20)25-23/h9-12,17H,2-8,13-16H2,1H3
• InChIKey: XVGOZDAJGBALKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(^2H₅)ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine
• IUPAC Traditional name: 1-(^2H₅)ethyl-4-[4-(4-fluorophenyl)-5H,6H,7H,8H,9H,10H-cycloocta[b]pyridin-2-yl]piperazine
• Synonyms: 2-(4-[Ethyl-d5)-1-piperazinyl]-4-(4-fluorophenyl)-5,6,7,8,9,10-hexahydro-cycloocta[b]pyridine; Lonasen-d5; AD 5423-d5; Blonanserin-d5

Database IDs

• PubChem SID: 162256586
• PubChem CID: 71314128

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.9825697
• Log P: 5.6672373
• Molar Refractivity: 111.0549 cm^3
• Polarizability: 43.200905 Å^3
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.621619

DETAILS

Toronto Research Chemicals - B595852

Labelled Blonanserin (B595850). A 5-HT2 serotonin receptor and D2 dopamine receptor antagonist, used as an antipsychotic.

REFERENCES

• Oka, T., et al.: Life Sci., 76, 225 (2004)
• Singh, A., et al.: Int. Med. J., 12, 175 (2004)
• Ochi, T., et al.: Bioorg. Med. Chem., Lett., 15, 1055 (2004)