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

C23H28FNO3 — CID 46966276

IUPAC8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(CN2C3CCC2CC(O)(c2ccccc2F)C3)cc1OC
InChIInChI=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
InChIKeySCPIFXXNLRNOGF-UHFFFAOYSA-N
MW385.48 g/mol
LogP4.17
Rot. Bonds5

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 Name8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46966276
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name8-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-(2-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESCOc1cc(C)c(CN2C3CCC2CC(O)(c2ccccc2F)C3)cc1OC
InChIInChI=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
InChIKeySCPIFXXNLRNOGF-UHFFFAOYSA-N
XLogP4.17
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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).