(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C13H17FN2O4S — CID 97388280

IUPAC(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCS(=O)(=O)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21
InChIInChI=1S/C13H17FN2O4S/c1-21(17,18)16-7-8-19-12-10(16)4-5-11(12)20-13-9(14)3-2-6-15-13/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyJDRSYYNFKZLFQS-SDDRHHMPSA-N
MW316.35 g/mol
LogP0.79
Rot. Bonds3

About (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97388280) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97388280
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCS(=O)(=O)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21
InChIInChI=1S/C13H17FN2O4S/c1-21(17,18)16-7-8-19-12-10(16)4-5-11(12)20-13-9(14)3-2-6-15-13/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12+/m0/s1
InChIKeyJDRSYYNFKZLFQS-SDDRHHMPSA-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 (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97388280) is (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CS(=O)(=O)N1CCO[C@H]2[C@@H](Oc3ncccc3F)CC[C@@H]21.
What is the InChIKey of (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is JDRSYYNFKZLFQS-SDDRHHMPSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-21(17,18)16-7-8-19-12-10(16)4-5-11(12)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 (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine 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 (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-4-methylsulfonyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97388280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).