5-chloro-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

• ChemBase ID: 190607
• Molecular Formular: C17H12ClNO5
• Molecular Mass: 345.73388
• Monoisotopic Mass: 345.04040017
• SMILES: N12C(=O)c3c(C1OC(=O)c1c2ccc(c1)Cl)ccc(c3OC)OC
• Canonical SMILES: COc1ccc2c(c1OC)C(=O)N1C2OC(=O)c2c1ccc(c2)Cl
• InChI: InChI=1S/C17H12ClNO5/c1-22-12-6-4-9-13(14(12)23-2)15(20)19-11-5-3-8(18)7-10(11)17(21)24-16(9)19/h3-7,16H,1-2H3
• InChIKey: AWIPPMURHFJKSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione
• IUPAC Traditional name: 5-chloro-14,15-dimethoxy-9-oxa-1-azatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-2(7),3,5,11,13,15-hexaene-8,17-dione

Database IDs

• PubChem SID: 164246517
• PubChem CID: 3693021

CALCULATED PROPERTIES

• Acid pKa: 14.983046
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9269562
• LogD (pH = 7.4): 2.9269562
• Log P: 2.9269562
• Molar Refractivity: 85.7871 cm^3
• Polarizability: 32.896114 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds