7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C13H16F2N2O2 — CID 171957810

IUPAC7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1ccc(F)nc1F)C2
InChIInChI=1S/C13H16F2N2O2/c1-17-8-4-13(18,5-9(17)7-19-6-8)10-2-3-11(14)16-12(10)15/h2-3,8-9,18H,4-7H2,1H3
InChIKeyNIXLFHWUSDWTGX-UHFFFAOYSA-N
MW270.28 g/mol
LogP1.04
Rot. Bonds1

About 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171957810) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171957810
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESCN1C2COCC1CC(O)(c1ccc(F)nc1F)C2
InChIInChI=1S/C13H16F2N2O2/c1-17-8-4-13(18,5-9(17)7-19-6-8)10-2-3-11(14)16-12(10)15/h2-3,8-9,18H,4-7H2,1H3
InChIKeyNIXLFHWUSDWTGX-UHFFFAOYSA-N
XLogP1.04
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171957810) is 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is CN1C2COCC1CC(O)(c1ccc(F)nc1F)C2.
What is the InChIKey of 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is NIXLFHWUSDWTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c1-17-8-4-13(18,5-9(17)7-19-6-8)10-2-3-11(14)16-12(10)15/h2-3,8-9,18H,4-7H2,1H3.
What are the key properties of 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 270.28 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluoro-3-pyridinyl)-9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171957810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).