6-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.03,7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 223482
• Molecular Formular: C22H20N2O6
• Molecular Mass: 408.404
• Monoisotopic Mass: 408.13213637
• SMILES: C1(=Cc2c(c3c(cc2CCN1C)OCO3)OC)C(=O)c1cc2NC(=O)COc2cc1
• Canonical SMILES: COc1c2C=C(N(CCc2cc2c1OCO2)C)C(=O)c1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C22H20N2O6/c1-24-6-5-12-8-18-22(30-11-29-18)21(27-2)14(12)9-16(24)20(26)13-3-4-17-15(7-13)23-19(25)10-28-17/h3-4,7-9H,5-6,10-11H2,1-2H3,(H,23,25)
• InChIKey: UURKHOIKADRCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-{8-methoxy-12-methyl-4,6-dioxa-12-azatricyclo[7.5.0.0^3,^7]tetradeca-1,3(7),8,10-tetraene-11-carbonyl}-2,4-dihydro-1,4-benzoxazin-3-one

Database IDs

• PubChem SID: 164279392
• PubChem CID: 49652258

CALCULATED PROPERTIES

• Acid pKa: 11.478286
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.8336042
• LogD (pH = 7.4): 1.8368573
• Log P: 1.8369339
• Molar Refractivity: 110.878 cm^3
• Polarizability: 41.048256 Å^3
• Polar Surface Area: 86.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds