N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase ID: 228114
• Molecular Formular: C22H21N3O6
• Molecular Mass: 423.41864
• Monoisotopic Mass: 423.14303541
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1cc4c(c(c1)OC)OCCO4)cc3)CCC2
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C22H21N3O6/c1-29-17-9-12(10-18-19(17)31-8-7-30-18)20(26)23-13-4-5-15-14(11-13)22(28)25-6-2-3-16(25)21(27)24-15/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,23,26)(H,24,27)
• InChIKey: PUFXBRBUNLMIIP-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}-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-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}-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

Database IDs

• PubChem SID: 164284024
• PubChem CID: 71755231

CALCULATED PROPERTIES

• Acid pKa: 10.652982
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9253745
• LogD (pH = 7.4): 1.925147
• Log P: 1.9253775
• Molar Refractivity: 113.4741 cm^3
• Polarizability: 41.642002 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