(1S,9R)-11-{2-[(3-bromo-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 216542
• Molecular Formular: C23H21BrN2O5
• Molecular Mass: 485.32724
• Monoisotopic Mass: 484.06338378
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)c(c(c5cc4)C)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc2c(c1)oc(=O)c(c2C)Br
• InChI: InChI=1S/C23H21BrN2O5/c1-13-17-6-5-16(8-19(17)31-23(29)22(13)24)30-12-21(28)25-9-14-7-15(11-25)18-3-2-4-20(27)26(18)10-14/h2-6,8,14-15H,7,9-12H2,1H3
• InChIKey: KQAZJQXFNDOORW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3-bromo-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-{2-[(3-bromo-4-methyl-2-oxochromen-7-yl)oxy]acetyl}-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164272452
• PubChem CID: 16406841

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7819942
• LogD (pH = 7.4): 1.7819942
• Log P: 1.7819942
• Molar Refractivity: 119.8382 cm^3
• Polarizability: 44.69527 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds