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

• ChemBase ID: 175690
• Molecular Formular: C17H18N2
• Molecular Mass: 250.33822
• Monoisotopic Mass: 250.14699859
• SMILES: C1c2c(N3C(c4c1cccc4)CNCC3)cccc2
• Canonical SMILES: c1ccc2c(c1)Cc1ccccc1C1N2CCNC1
• InChI: InChI=1S/C17H18N2/c1-3-7-15-13(5-1)11-14-6-2-4-8-16(14)19-10-9-18-12-17(15)19/h1-8,17-18H,9-12H2
• InChIKey: ZBILSSSEXRZGKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• IUPAC Traditional name: 2,5-diazatetracyclo[13.4.0.0^2,^7.0^8,^1^3]nonadeca-1(15),8(13),9,11,16,18-hexaene
• Synonyms: 1,2,3,4,10,14b-Hexahydrodibenzo[c,f]pyrazino[1,2-a]azepine; (+/-)-Demethylmianserin; Demethylmianserin; Desmethylmianserin; Normianserine; Nor Mianserin

Database IDs

• CAS Number: 71936-92-0
• PubChem SID: 164231600
• PubChem CID: 115194

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4617046
• LogD (pH = 7.4): 2.0015476
• Log P: 3.4481497
• Molar Refractivity: 79.204 cm^3
• Polarizability: 30.312325 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; DMSO; Methanol
• Apperance: Off-White Solid
• Melting Point: 87-89°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - N736800

The active metabolites of Miansein (M341500) in plasma, an antidepressant.

REFERENCES

• Kent, J., et al.: Lancet, 355, 911 (2000)
• Maurer, H., et al.: Ther. Drug Monit., 24, 117 (2000)