5-(2H3)methyl-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8(13),9,11,16,18-hexaen-11-ol

• ChemBase ID: 170921
• Molecular Formular: C18H20N2O
• Molecular Mass: 280.3642
• Monoisotopic Mass: 280.15756327
• SMILES: C1c2c(N3C(c4c1cc(cc4)O)CN(CC3)C)cccc2
• Canonical SMILES: Oc1ccc2c(c1)Cc1ccccc1N1C2CN(C)CC1
• InChI: InChI=1S/C18H20N2O/c1-19-8-9-20-17-5-3-2-4-13(17)10-14-11-15(21)6-7-16(14)18(20)12-19/h2-7,11,18,21H,8-10,12H2,1H3
• InChIKey: IDQNTICZJWERCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(^2H₃)methyl-2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-11-ol
• IUPAC Traditional name: 5-(^2H₃)methyl-2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaen-11-ol
• Synonyms: 1,2,3,4,10,14b-Hexahydro-2-(methyl-d3)-dibenzo[c,f]pyrazino[1,2-a]azepin-8-ol; 8-Hydroxymianserin-d3; 8-Hydroxy Mianserin-d3

Database IDs

• PubChem SID: 164226831
• PubChem CID: 45039478

CALCULATED PROPERTIES

• Acid pKa: 9.508869
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.218225
• LogD (pH = 7.4): 3.4289334
• Log P: 3.5276322
• Molar Refractivity: 86.4796 cm^3
• Polarizability: 32.721867 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H948402

A labelled metabolite of Mianserin.

REFERENCES

• Evans, P., et al.: J. Physiol., 318, 99 (1981)
• Hahn, M., et al.: J. Med. Chem., 38, 2080 (1981)
• Hirashima, A., et al.: Bioorg. Med. Chem., 6, 903 (1981)