N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

• ChemBase ID: 227728
• Molecular Formular: C23H23N3O6
• Molecular Mass: 437.44522
• Monoisotopic Mass: 437.15868547
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1cc4c(c(c1)OC)OCCCO4)cc3)CCC2
• Canonical SMILES: COc1cc(cc2c1OCCCO2)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C23H23N3O6/c1-30-18-10-13(11-19-20(18)32-9-3-8-31-19)21(27)24-14-5-6-16-15(12-14)23(29)26-7-2-4-17(26)22(28)25-16/h5-6,10-12,17H,2-4,7-9H2,1H3,(H,24,27)(H,25,28)
• InChIKey: DVRYPIWFXPKVOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
• IUPAC Traditional name: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

Database IDs

• PubChem SID: 164283638
• PubChem CID: 71754849

CALCULATED PROPERTIES

• Acid pKa: 10.65598
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9853343
• LogD (pH = 7.4): 1.9851084
• Log P: 1.9853371
• Molar Refractivity: 118.3395 cm^3
• Polarizability: 43.47188 Å^3
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds