3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

C14H18FNO3S — CID 171960383

IUPAC3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ncc(F)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C14H18FNO3S/c1-19-13-12(5-9(15)8-16-13)14(17)6-10-3-2-4-11(7-14)20(10)18/h5,8,10-11,17H,2-4,6-7H2,1H3
InChIKeyUWHHROWXPKBKNZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.88
Rot. Bonds2

About 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol

3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (PubChem CID 171960383) has the molecular formula C14H18FNO3S and a molecular weight of 299.37 g/mol. Its IUPAC name is 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.

Molecular Properties

Compound Name3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
PubChem CID171960383
Molecular FormulaC14H18FNO3S
Molecular Weight299.37 g/mol
Exact Mass299.10
IUPAC Name3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol
SMILESCOc1ncc(F)cc1C1(O)CC2CCCC(C1)S2=O
InChIInChI=1S/C14H18FNO3S/c1-19-13-12(5-9(15)8-16-13)14(17)6-10-3-2-4-11(7-14)20(10)18/h5,8,10-11,17H,2-4,6-7H2,1H3
InChIKeyUWHHROWXPKBKNZ-UHFFFAOYSA-N
XLogP1.88
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The IUPAC name of 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol (CID 171960383) is 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol.
What is the SMILES notation for 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The canonical SMILES for 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is COc1ncc(F)cc1C1(O)CC2CCCC(C1)S2=O.
What is the InChIKey of 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
The InChIKey is UWHHROWXPKBKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3S/c1-19-13-12(5-9(15)8-16-13)14(17)6-10-3-2-4-11(7-14)20(10)18/h5,8,10-11,17H,2-4,6-7H2,1H3.
What are the key properties of 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol?
3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol has a molecular weight of 299.37 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-2-methoxy-3-pyridinyl)-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-ol is sourced from PubChem (CID 171960383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).