16-benzoyl-10-chloro-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

• ChemBase ID: 193108
• Molecular Formular: C23H12ClNO3
• Molecular Mass: 385.79928
• Monoisotopic Mass: 385.05057093
• SMILES: c1(c2c3c(c(=O)c4c2cccc4)c(ccc3[nH]c1=O)Cl)C(=O)c1ccccc1
• Canonical SMILES: O=c1[nH]c2ccc(c3c2c(c1C(=O)c1ccccc1)c1ccccc1c3=O)Cl
• InChI: InChI=1S/C23H12ClNO3/c24-15-10-11-16-19-17(13-8-4-5-9-14(13)22(27)18(15)19)20(23(28)25-16)21(26)12-6-2-1-3-7-12/h1-11H,(H,25,28)
• InChIKey: KFEGDNUJIVYEDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-benzoyl-10-chloro-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione
• IUPAC Traditional name: 16-benzoyl-10-chloro-14-azatetracyclo[7.7.1.0^2,^7.0^1^3,^1^7]heptadeca-1(16),2(7),3,5,9(17),10,12-heptaene-8,15-dione

Database IDs

• PubChem SID: 164249018
• PubChem CID: 5797245

CALCULATED PROPERTIES

• Acid pKa: 12.493793
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.461975
• LogD (pH = 7.4): 4.4619718
• Log P: 4.461975
• Molar Refractivity: 118.0456 cm^3
• Polarizability: 40.423187 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds