8-(4-bromophenyl)-2,5,9-triazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),10,12-tetraen-6-one

• ChemBase ID: 185575
• Molecular Formular: C17H14BrN3O
• Molecular Mass: 356.21656
• Monoisotopic Mass: 355.03202408
• SMILES: C12=C(Nc3c(NC1c1ccc(cc1)Br)cccc3)CNC2=O
• Canonical SMILES: Brc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)NC2
• InChI: InChI=1S/C17H14BrN3O/c18-11-7-5-10(6-8-11)16-15-14(9-19-17(15)22)20-12-3-1-2-4-13(12)21-16/h1-8,16,20-21H,9H2,(H,19,22)
• InChIKey: XTCBCPULZXYFEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(4-bromophenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one
• IUPAC Traditional name: 8-(4-bromophenyl)-2,5,9-triazatricyclo[8.4.0.0^3,^7]tetradeca-1(14),3(7),10,12-tetraen-6-one

Database IDs

• PubChem SID: 164241485
• PubChem CID: 2831718

CALCULATED PROPERTIES

• Acid pKa: 13.303353
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.9962478
• LogD (pH = 7.4): 1.9966978
• Log P: 1.996704
• Molar Refractivity: 93.0499 cm^3
• Polarizability: 33.645752 Å^3
• Polar Surface Area: 53.16 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds