(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane

C11H14FN3 — CID 10352979

IUPAC(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane
SMILESFc1ccc(N2C[C@@H]3CC[C@H]2CN3)cn1
InChIInChI=1S/C11H14FN3/c12-11-4-3-10(6-14-11)15-7-8-1-2-9(15)5-13-8/h3-4,6,8-9,13H,1-2,5,7H2/t8-,9-/m0/s1
InChIKeyRKBKKRAXHYTUND-IUCAKERBSA-N
MW207.25 g/mol
LogP1.16
Rot. Bonds1

About (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane

(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane (PubChem CID 10352979) has the molecular formula C11H14FN3 and a molecular weight of 207.25 g/mol. Its IUPAC name is (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane
PubChem CID10352979
Molecular FormulaC11H14FN3
Molecular Weight207.25 g/mol
Exact Mass207.12
IUPAC Name(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane
SMILESFc1ccc(N2C[C@@H]3CC[C@H]2CN3)cn1
InChIInChI=1S/C11H14FN3/c12-11-4-3-10(6-14-11)15-7-8-1-2-9(15)5-13-8/h3-4,6,8-9,13H,1-2,5,7H2/t8-,9-/m0/s1
InChIKeyRKBKKRAXHYTUND-IUCAKERBSA-N
XLogP1.16
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane?
The IUPAC name of (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane (CID 10352979) is (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane.
What is the SMILES notation for (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane?
The canonical SMILES for (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane is Fc1ccc(N2C[C@@H]3CC[C@H]2CN3)cn1.
What is the InChIKey of (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane?
The InChIKey is RKBKKRAXHYTUND-IUCAKERBSA-N. The full InChI is InChI=1S/C11H14FN3/c12-11-4-3-10(6-14-11)15-7-8-1-2-9(15)5-13-8/h3-4,6,8-9,13H,1-2,5,7H2/t8-,9-/m0/s1.
What are the key properties of (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane?
(1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane has a molecular weight of 207.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-2-(6-fluoro-3-pyridinyl)-2,5-diazabicyclo[2.2.2]octane is sourced from PubChem (CID 10352979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).