13-chloro-2-fluoro-2-(piperidin-4-yl)-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene

• ChemBase ID: 168969
• Molecular Formular: C19H20ClFN2
• Molecular Mass: 330.8269032
• Monoisotopic Mass: 330.12990455
• SMILES: C1(c2c(CCc3c1nccc3)cc(cc2)Cl)(C1CCNCC1)F
• Canonical SMILES: Clc1ccc2c(c1)CCc1c(C2(F)C2CCNCC2)nccc1
• InChI: InChI=1S/C19H20ClFN2/c20-16-5-6-17-14(12-16)4-3-13-2-1-9-23-18(13)19(17,21)15-7-10-22-11-8-15/h1-2,5-6,9,12,15,22H,3-4,7-8,10-11H2
• InChIKey: UTRNCHWURQHTSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 13-chloro-2-fluoro-2-(piperidin-4-yl)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• IUPAC Traditional name: 13-chloro-2-fluoro-2-(piperidin-4-yl)-4-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaene
• Synonyms: 8-Chloro-11-fluoro-6,11-dihydro-11-(4-piperidinyl)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine; 11-Fluoro Desloratadine

Database IDs

• CAS Number: 298220-99-2
• PubChem SID: 162263101
• PubChem CID: 9818913

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.87037766
• LogD (pH = 7.4): 1.338349
• Log P: 4.1059756
• Molar Refractivity: 91.0857 cm^3
• Polarizability: 35.199867 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F590900

11-Fluoro Desloratadine is a fluorine substituted benzocycloheptapyridine derivative with antihistaminic activity.

REFERENCES

• Zheng, J. et al.: J. Pharmac. Biomed. Anal., 51, 146 (2010)