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

• ChemBase ID: 217787
• Molecular Formular: C24H23BrN2O5
• Molecular Mass: 499.35382
• Monoisotopic Mass: 498.07903385
• SMILES: n12c([C@@H]3CN(C(=O)COc4cc5oc(=O)c(c(c5cc4)CC)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCc1c2ccc(cc2oc(=O)c1Br)OCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H23BrN2O5/c1-2-17-18-7-6-16(9-20(18)32-24(30)23(17)25)31-13-22(29)26-10-14-8-15(12-26)19-4-3-5-21(28)27(19)11-14/h3-7,9,14-15H,2,8,10-13H2,1H3
• InChIKey: LJFZGVSQALSNRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-{2-[(3-bromo-4-ethyl-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-ethyl-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: 164273697
• PubChem CID: 16407782

CALCULATED PROPERTIES

• Acid pKa: 16.577679
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.226563
• LogD (pH = 7.4): 2.226563
• Log P: 2.226563
• Molar Refractivity: 124.4392 cm^3
• Polarizability: 46.517895 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds