3-{9-benzoyl-14,14-dimethyl-12-oxo-2,9-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6-tetraen-10-yl}phenyl acetate

• ChemBase ID: 191753
• Molecular Formular: C30H28N2O4
• Molecular Mass: 480.55432
• Monoisotopic Mass: 480.20490739
• SMILES: N1(C(C2=C(Nc3c1cccc3)CC(CC2=O)(C)C)c1cc(OC(=O)C)ccc1)C(=O)c1ccccc1
• Canonical SMILES: CC(=O)Oc1cccc(c1)C1C2=C(Nc3c(N1C(=O)c1ccccc1)cccc3)CC(CC2=O)(C)C
• InChI: InChI=1S/C30H28N2O4/c1-19(33)36-22-13-9-12-21(16-22)28-27-24(17-30(2,3)18-26(27)34)31-23-14-7-8-15-25(23)32(28)29(35)20-10-5-4-6-11-20/h4-16,28,31H,17-18H2,1-3H3
• InChIKey: QDDJSEAYBYPIGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{9-benzoyl-14,14-dimethyl-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-10-yl}phenyl acetate
• IUPAC Traditional name: 3-{9-benzoyl-14,14-dimethyl-12-oxo-2,9-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),4,6-tetraen-10-yl}phenyl acetate

Database IDs

• PubChem SID: 164247663
• PubChem CID: 2879779

CALCULATED PROPERTIES

• Acid pKa: 12.606399
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.1315823
• LogD (pH = 7.4): 4.1315813
• Log P: 4.66144
• Molar Refractivity: 140.3363 cm^3
• Polarizability: 53.036026 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds