(1R,9R)-11-[(2-bromo-3-hydroxy-4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 193916
• Molecular Formular: C19H21BrN2O3
• Molecular Mass: 405.28564
• Monoisotopic Mass: 404.07355454
• SMILES: n12c([C@@H]3CN(Cc4c(c(c(cc4)OC)O)Br)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COc1ccc(c(c1O)Br)CN1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C19H21BrN2O3/c1-25-16-6-5-13(18(20)19(16)24)10-21-8-12-7-14(11-21)15-3-2-4-17(23)22(15)9-12/h2-6,12,14,24H,7-11H2,1H3
• InChIKey: TUVXIMBJINJKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249826
• PubChem CID: 1798152

CALCULATED PROPERTIES

• Acid pKa: 8.606663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2925908
• LogD (pH = 7.4): 1.8079184
• Log P: 1.9098206
• Molar Refractivity: 102.9025 cm^3
• Polarizability: 38.395348 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds