4-chloro-10-(2,5-dimethoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6,10-pentaen-13-one

• ChemBase ID: 191840
• Molecular Formular: C19H15ClN2O4
• Molecular Mass: 370.7864
• Monoisotopic Mass: 370.07203465
• SMILES: c12c(c3c(o2)ccc(c3)Cl)NC(=O)CN=C1c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C1=NCC(=O)Nc2c1oc1c2cc(cc1)Cl)OC
• InChI: InChI=1S/C19H15ClN2O4/c1-24-11-4-6-14(25-2)13(8-11)17-19-18(22-16(23)9-21-17)12-7-10(20)3-5-15(12)26-19/h3-8H,9H2,1-2H3,(H,22,23)
• InChIKey: YCCXTSVGUONJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-10-(2,5-dimethoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6,10-pentaen-13-one
• IUPAC Traditional name: 4-chloro-10-(2,5-dimethoxyphenyl)-8-oxa-11,14-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2,4,6,10-pentaen-13-one

Database IDs

• PubChem SID: 164247750
• PubChem CID: 1130068

CALCULATED PROPERTIES

• Acid pKa: 10.840058
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9757946
• LogD (pH = 7.4): 2.9756527
• Log P: 2.9758024
• Molar Refractivity: 98.341 cm^3
• Polarizability: 37.919952 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds