9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one hydrochloride

• ChemBase ID: 313097
• Molecular Formular: C18H22ClN3O
• Molecular Mass: 331.83978
• Monoisotopic Mass: 331.14514002
• SMILES: c12c(n(c3c(c(=O)n1CCN(C)C)cccc3)C)cccc2.Cl
• Canonical SMILES: CN(CCn1c2ccccc2n(c2c(c1=O)cccc2)C)C.Cl
• InChI: InChI=1S/C18H21N3O.ClH/c1-19(2)12-13-21-17-11-7-6-10-16(17)20(3)15-9-5-4-8-14(15)18(21)22;/h4-11H,12-13H2,1-3H3;1H
• InChIKey: RJPZIQRLRMWPRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one hydrochloride
• IUPAC Traditional name: 9-[2-(dimethylamino)ethyl]-2-methyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),4,6,11,13-hexaen-10-one hydrochloride
• Synonyms: dibenzepine hydrochloride

Database IDs

• CAS Number: 315-80-0

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.021304015
• LogD (pH = 7.4): 1.7526596
• Log P: 2.6381972
• Molar Refractivity: 90.0514 cm^3
• Polarizability: 34.090164 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: hydrochloride