(1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane

C22H24FNO3 — CID 10523114

IUPAC(1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@@H]1[C@H](COc1ccc3c(c1)OCO3)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16-,18+,19+,20+/m0/s1
InChIKeyCUWDCKZGAWYXEX-MTFMMBMASA-N
MW369.44 g/mol
LogP4.20
Rot. Bonds4

About (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane

(1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 10523114) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID10523114
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Name(1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@H]2CC[C@@H]1[C@H](COc1ccc3c(c1)OCO3)[C@@H](c1ccc(F)cc1)C2
InChIInChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16-,18+,19+,20+/m0/s1
InChIKeyCUWDCKZGAWYXEX-MTFMMBMASA-N
XLogP4.20
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane (CID 10523114) is (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@H]2CC[C@@H]1[C@H](COc1ccc3c(c1)OCO3)[C@@H](c1ccc(F)cc1)C2.
What is the InChIKey of (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is CUWDCKZGAWYXEX-MTFMMBMASA-N. The full InChI is InChI=1S/C22H24FNO3/c1-24-16-6-8-20(24)19(18(10-16)14-2-4-15(23)5-3-14)12-25-17-7-9-21-22(11-17)27-13-26-21/h2-5,7,9,11,16,18-20H,6,8,10,12-13H2,1H3/t16-,18+,19+,20+/m0/s1.
What are the key properties of (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 369.44 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,5S)-2-(1,3-benzodioxol-5-yloxymethyl)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 10523114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).