6-[4-(2H-1,3-benzodioxol-5-yl)-12-bromo-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

• ChemBase ID: 192216
• Molecular Formular: C26H21BrN2O7
• Molecular Mass: 553.35814
• Monoisotopic Mass: 552.05321302
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1cc2c(OCO2)cc1)cc(cc3)Br
• Canonical SMILES: COc1ccc(c(c1OC)C(=O)O)C1Oc2ccc(cc2C2N1N=C(C2)c1ccc2c(c1)OCO2)Br
• InChI: InChI=1S/C26H21BrN2O7/c1-32-21-8-5-15(23(26(30)31)24(21)33-2)25-29-18(16-10-14(27)4-7-19(16)36-25)11-17(28-29)13-3-6-20-22(9-13)35-12-34-20/h3-10,18,25H,11-12H2,1-2H3,(H,30,31)
• InChIKey: GRICWCKRHLLSFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(2H-1,3-benzodioxol-5-yl)-12-bromo-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 6-[4-(2H-1,3-benzodioxol-5-yl)-12-bromo-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164248126
• PubChem CID: 3723228

CALCULATED PROPERTIES

• Acid pKa: 3.019006
• H Acceptors: 9
• H Donor: 1
• LogD (pH = 5.5): 2.1066966
• LogD (pH = 7.4): 1.1134907
• Log P: 4.2611456
• Molar Refractivity: 131.4511 cm^3
• Polarizability: 50.945786 Å^3
• Polar Surface Area: 99.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (4:3)
• Classification: Derivatives & analogs of Natural Compounds