(3-{9-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}propyl)(methyl)amine

• ChemBase ID: 128400
• Molecular Formular: C18H22N2
• Molecular Mass: 266.38068
• Monoisotopic Mass: 266.17829871
• SMILES: c1cc2c(cc1)Cc1c(cccc1)CN2CCCNC
• Canonical SMILES: CNCCCN1Cc2ccccc2Cc2c1cccc2
• InChI: InChI=1S/C18H22N2/c1-19-11-6-12-20-14-17-9-3-2-7-15(17)13-16-8-4-5-10-18(16)20/h2-5,7-10,19H,6,11-14H2,1H3
• InChIKey: UVWYAZFZHPZJOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{9-azatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6,12,14-hexaen-9-yl}propyl)(methyl)amine
• IUPAC Traditional name: mezepine
• Synonyms: Mezepine

Database IDs

• CAS Number: 27432-00-4
• PubChem SID: 162222707
• PubChem CID: 3047746
• Chemspider ID: 2310073
• Unique Ingredient Identifier: P21N4Z6JHO
• Wikipedia Title: Mezepine

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.39099604
• LogD (pH = 7.4): 0.93909127
• Log P: 3.6198673
• Molar Refractivity: 86.3682 cm^3
• Polarizability: 32.903255 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true