3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane

C22H26FNO2 — CID 54349040

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
SMILESCOc1ccc(CCN2CC3CC(c4ccc(F)cc4)C3C2)cc1OC
InChIInChI=1S/C22H26FNO2/c1-25-21-8-3-15(11-22(21)26-2)9-10-24-13-17-12-19(20(17)14-24)16-4-6-18(23)7-5-16/h3-8,11,17,19-20H,9-10,12-14H2,1-2H3
InChIKeyUEJUOHHYLPUPLZ-UHFFFAOYSA-N
MW355.45 g/mol
LogP4.12
Rot. Bonds6

About 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane

3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane (PubChem CID 54349040) has the molecular formula C22H26FNO2 and a molecular weight of 355.45 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
PubChem CID54349040
Molecular FormulaC22H26FNO2
Molecular Weight355.45 g/mol
Exact Mass355.19
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane
SMILESCOc1ccc(CCN2CC3CC(c4ccc(F)cc4)C3C2)cc1OC
InChIInChI=1S/C22H26FNO2/c1-25-21-8-3-15(11-22(21)26-2)9-10-24-13-17-12-19(20(17)14-24)16-4-6-18(23)7-5-16/h3-8,11,17,19-20H,9-10,12-14H2,1-2H3
InChIKeyUEJUOHHYLPUPLZ-UHFFFAOYSA-N
XLogP4.12
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane (CID 54349040) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane is COc1ccc(CCN2CC3CC(c4ccc(F)cc4)C3C2)cc1OC.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
The InChIKey is UEJUOHHYLPUPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO2/c1-25-21-8-3-15(11-22(21)26-2)9-10-24-13-17-12-19(20(17)14-24)16-4-6-18(23)7-5-16/h3-8,11,17,19-20H,9-10,12-14H2,1-2H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane?
3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane has a molecular weight of 355.45 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-6-(4-fluorophenyl)-3-azabicyclo[3.2.0]heptane is sourced from PubChem (CID 54349040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).