5-{5-[(dipropylamino)methyl]-1,3-oxazol-2-yl}-12-fluoro-8-methyl-2,4,8-triazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaen-9-one

• ChemBase ID: 129287
• Molecular Formular: C22H26FN5O2
• Molecular Mass: 411.4725432
• Monoisotopic Mass: 411.20705332
• SMILES: CCCN(Cc1cnc(c2c3CN(C(=O)c4c(ccc(F)c4)n3cn2)C)o1)CCC
• Canonical SMILES: CCCN(Cc1cnc(o1)c1ncn2c1CN(C)C(=O)c1c2ccc(c1)F)CCC
• InChI: InChI=1S/C22H26FN5O2/c1-4-8-27(9-5-2)12-16-11-24-21(30-16)20-19-13-26(3)22(29)17-10-15(23)6-7-18(17)28(19)14-25-20/h6-7,10-11,14H,4-5,8-9,12-13H2,1-3H3
• InChIKey: YKKLHEHNUYCLQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{5-[(dipropylamino)methyl]-1,3-oxazol-2-yl}-12-fluoro-8-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaen-9-one
• IUPAC Traditional name: 5-{5-[(dipropylamino)methyl]-1,3-oxazol-2-yl}-12-fluoro-8-methyl-2,4,8-triazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,11,13-pentaen-9-one
• Synonyms: Ro48-8684

Database IDs

• PubChem SID: 162223581
• PubChem CID: 9866317
• Wikipedia Title: Ro48-8684

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.6898026
• LogD (pH = 7.4): -0.039847393
• Log P: 1.7901
• Molar Refractivity: 133.9311 cm^3
• Polarizability: 43.549862 Å^3
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true