8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

C23H28FNO3 — CID 46966276

About 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol

8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46966276) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

• Compound Name: 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
• PubChem CID: 46966276
• Molecular Formula: C23H28FNO3
• Molecular Weight: 385.48 g/mol
• Exact Mass: 385.21
• IUPAC Name: 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
• SMILES: COc1cc(C)c(CN2C3CCC2CC(O)(c2ccccc2F)C3)cc1OC
• InChI: InChI=1S/C23H28FNO3/c1-15-10-21(27-2)22(28-3)11-16(15)14-25-17-8-9-18(25)13-23(26,12-17)19-6-4-5-7-20(19)24/h4-7,10-11,17-18,26H,8-9,12-14H2,1-3H3
• InChIKey: SCPIFXXNLRNOGF-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.48
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?

The IUPAC name of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 46966276) is 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol.

What is the SMILES notation for 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?

The canonical SMILES for 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is COc1cc(C)c(CN2C3CCC2CC(O)(c2ccccc2F)C3)cc1OC.

What is the InChIKey of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?

The InChIKey is SCPIFXXNLRNOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-15-10-21(27-2)22(28-3)11-16(15)14-25-17-8-9-18(25)13-23(26,12-17)19-6-4-5-7-20(19)24/h4-7,10-11,17-18,26H,8-9,12-14H2,1-3H3.

What are the key properties of 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol?

8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 385.48 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46966276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).