14,14-dimethyl-10-[4-(propan-2-yloxy)phenyl]-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7-tetraen-12-one

• ChemBase ID: 192740
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: C12=C(Nc3c(NC1c1ccc(OC(C)C)cc1)cccc3)CC(CC2=O)(C)C
• Canonical SMILES: CC(Oc1ccc(cc1)C1Nc2ccccc2NC2=C1C(=O)CC(C2)(C)C)C
• InChI: InChI=1S/C24H28N2O2/c1-15(2)28-17-11-9-16(10-12-17)23-22-20(13-24(3,4)14-21(22)27)25-18-7-5-6-8-19(18)26-23/h5-12,15,23,25-26H,13-14H2,1-4H3
• InChIKey: XMOWFUQHXLAFTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14,14-dimethyl-10-[4-(propan-2-yloxy)phenyl]-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one
• IUPAC Traditional name: 10-(4-isopropoxyphenyl)-14,14-dimethyl-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7-tetraen-12-one

Database IDs

• PubChem SID: 164248650
• PubChem CID: 2867182

CALCULATED PROPERTIES

• Acid pKa: 13.009731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1861763
• LogD (pH = 7.4): 4.18671
• Log P: 4.186718
• Molar Refractivity: 116.3789 cm^3
• Polarizability: 43.357616 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds