3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane

C11H12BrFN2O — CID 104924593

IUPAC3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1cc(Br)cnc1N1CC2CCC(C1)O2
InChIInChI=1S/C11H12BrFN2O/c12-7-3-10(13)11(14-4-7)15-5-8-1-2-9(6-15)16-8/h3-4,8-9H,1-2,5-6H2
InChIKeyJMLJVAABWUZXPL-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.35
Rot. Bonds1

About 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane

3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 104924593) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID104924593
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane
SMILESFc1cc(Br)cnc1N1CC2CCC(C1)O2
InChIInChI=1S/C11H12BrFN2O/c12-7-3-10(13)11(14-4-7)15-5-8-1-2-9(6-15)16-8/h3-4,8-9H,1-2,5-6H2
InChIKeyJMLJVAABWUZXPL-UHFFFAOYSA-N
XLogP2.35
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane (CID 104924593) is 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane is Fc1cc(Br)cnc1N1CC2CCC(C1)O2.
What is the InChIKey of 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is JMLJVAABWUZXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c12-7-3-10(13)11(14-4-7)15-5-8-1-2-9(6-15)16-8/h3-4,8-9H,1-2,5-6H2.
What are the key properties of 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane?
3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 287.13 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-3-fluoro-2-pyridinyl)-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 104924593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).