12-chloro-5-(methoxymethyl)-8-methyl-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(14),3,5,10,12-pentaen-9-one

• ChemBase ID: 129185
• Molecular Formular: C14H14ClN3O2
• Molecular Mass: 291.73286
• Monoisotopic Mass: 291.07745438
• SMILES: Clc1ccc2c(C(=O)N(Cc3c(COC)ncn23)C)c1
• Canonical SMILES: COCc1ncn2c1CN(C)C(=O)c1c2ccc(c1)Cl
• InChI: InChI=1S/C14H14ClN3O2/c1-17-6-13-11(7-20-2)16-8-18(13)12-4-3-9(15)5-10(12)14(17)19/h3-5,8H,6-7H2,1-2H3
• InChIKey: FXIDXTIMKAEBGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-chloro-5-(methoxymethyl)-8-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,10,12-pentaen-9-one
• IUPAC Traditional name: 12-chloro-5-(methoxymethyl)-8-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(14),3,5,10,12-pentaen-9-one
• Synonyms: PWZ-029

Database IDs

• PubChem SID: 162223482
• PubChem CID: 9971547
• CHEMBL: 45346
• Wikipedia Title: PWZ-029

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.17043616
• LogD (pH = 7.4): 0.30839804
• Log P: 0.3105
• Molar Refractivity: 87.16 cm^3
• Polarizability: 29.455355 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true