(1R,9S)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one hydrochloride

• ChemBase ID: 187641
• Molecular Formular: C19H22BrClN2O3
• Molecular Mass: 441.74658
• Monoisotopic Mass: 440.05023225
• SMILES: n12c([C@@H]3CN(C[C@H](C2)C3)Cc2cc(c(c(c2)OC)O)Br)cccc1=O.Cl
• Canonical SMILES: COc1cc(CN2C[C@H]3C[C@@H](C2)c2n(C3)c(=O)ccc2)cc(c1O)Br.Cl
• InChI: InChI=1S/C19H21BrN2O3.ClH/c1-25-17-7-12(6-15(20)19(17)24)8-21-9-13-5-14(11-21)16-3-2-4-18(23)22(16)10-13;/h2-4,6-7,13-14,24H,5,8-11H2,1H3;1H
• InChIKey: FWKAAMBLSRYYKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride
• IUPAC Traditional name: (1R,9S)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one hydrochloride

Database IDs

• PubChem SID: 164243551
• PubChem CID: 52993531

CALCULATED PROPERTIES

• Acid pKa: 8.695785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.117103785
• LogD (pH = 7.4): 1.7198651
• Log P: 1.8852876
• Molar Refractivity: 102.9025 cm^3
• Polarizability: 38.394516 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Derivatives of Natural Compounds