(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane

C13H17FN2O4S — CID 124784027

IUPAC(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCS(=O)(=O)N1CCO[C@H]2CC[C@H]1[C@@H]2Oc1ncccc1F
InChIInChI=1S/C13H17FN2O4S/c1-21(17,18)16-7-8-19-11-5-4-10(16)12(11)20-13-9(14)3-2-6-15-13/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyXFSINBFTYCCYFJ-SRVKXCTJSA-N
MW316.35 g/mol
LogP0.79
Rot. Bonds3

About (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane

(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane (PubChem CID 124784027) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane
PubChem CID124784027
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane
SMILESCS(=O)(=O)N1CCO[C@H]2CC[C@H]1[C@@H]2Oc1ncccc1F
InChIInChI=1S/C13H17FN2O4S/c1-21(17,18)16-7-8-19-11-5-4-10(16)12(11)20-13-9(14)3-2-6-15-13/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12-/m0/s1
InChIKeyXFSINBFTYCCYFJ-SRVKXCTJSA-N
XLogP0.79
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane with MolForge

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Related Compounds

5-ethylsulfonyl-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonane;2,2,2-trifluoroacetic acid
CID 155827318
9-[(3-fluoro-2-pyridinyl)oxy]-N,N-dimethyl-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 155855709
[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(furan-3-yl)methanone
CID 131647886
[(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(5-methylfuran-2-yl)methanone
CID 98812428
[(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-pyridazin-4-ylmethanone
CID 124554489
9-[(3-fluoro-2-pyridinyl)oxy]-5-(pyridin-3-ylmethyl)-2-oxa-5-azabicyclo[4.2.1]nonane
CID 131641159
(1S,6S,9R)-9-[(3-fluoro-2-pyridinyl)oxy]-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane
CID 98812368
[(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(1,3-thiazol-4-yl)methanone
CID 124554497
1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 155824886
2-cyclopropyl-1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834838
[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-(furan-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155834839
9-[(3-fluoro-2-pyridinyl)oxy]-5-[(4-methyl-1,3-thiazol-2-yl)methyl]-2-oxa-5-azabicyclo[4.2.1]nonane;bis(2,2,2-trifluoroacetic acid)
CID 155828562

Frequently Asked Questions

What is the IUPAC name of (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane?
The IUPAC name of (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane (CID 124784027) is (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane.
What is the SMILES notation for (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane?
The canonical SMILES for (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane is CS(=O)(=O)N1CCO[C@H]2CC[C@H]1[C@@H]2Oc1ncccc1F.
What is the InChIKey of (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane?
The InChIKey is XFSINBFTYCCYFJ-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-21(17,18)16-7-8-19-11-5-4-10(16)12(11)20-13-9(14)3-2-6-15-13/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane?
(1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane has a molecular weight of 316.35 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,9S)-9-[(3-fluoro-2-pyridinyl)oxy]-5-methylsulfonyl-2-oxa-5-azabicyclo[4.2.1]nonane is sourced from PubChem (CID 124784027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).