(1R,9R)-11-[3-(4-bromophenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 197918
• Molecular Formular: C20H23BrN2O3
• Molecular Mass: 419.31222
• Monoisotopic Mass: 418.08920461
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)CC(COc2ccc(Br)cc2)O)cccc1=O
• Canonical SMILES: OC(CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)COc1ccc(cc1)Br
• InChI: InChI=1S/C20H23BrN2O3/c21-16-4-6-18(7-5-16)26-13-17(24)12-22-9-14-8-15(11-22)19-2-1-3-20(25)23(19)10-14/h1-7,14-15,17,24H,8-13H2
• InChIKey: WFXJDXAYENAAMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-11-[3-(4-bromophenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1R,9R)-11-[3-(4-bromophenoxy)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one

Database IDs

• PubChem SID: 164253828
• PubChem CID: 16399066

CALCULATED PROPERTIES

• Acid pKa: 14.079037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.87815297
• LogD (pH = 7.4): 0.8899441
• Log P: 1.8856616
• Molar Refractivity: 106.3605 cm^3
• Polarizability: 40.23168 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds