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

C14H19FN2O4S — CID 97380762

IUPAC(4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCS(=O)(=O)N1CCO[C@H]2[C@H](Oc3ncccc3F)CC[C@@H]21
InChIInChI=1S/C14H19FN2O4S/c1-2-22(18,19)17-8-9-20-13-11(17)5-6-12(13)21-14-10(15)4-3-7-16-14/h3-4,7,11-13H,2,5-6,8-9H2,1H3/t11-,12+,13+/m0/s1
InChIKeyURYDOCFOWISHCH-YNEHKIRRSA-N
MW330.38 g/mol
LogP1.18
Rot. Bonds4

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

(4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380762) has the molecular formula C14H19FN2O4S and a molecular weight of 330.38 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380762
Molecular FormulaC14H19FN2O4S
Molecular Weight330.38 g/mol
Exact Mass330.10
IUPAC Name(4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESCCS(=O)(=O)N1CCO[C@H]2[C@H](Oc3ncccc3F)CC[C@@H]21
InChIInChI=1S/C14H19FN2O4S/c1-2-22(18,19)17-8-9-20-13-11(17)5-6-12(13)21-14-10(15)4-3-7-16-14/h3-4,7,11-13H,2,5-6,8-9H2,1H3/t11-,12+,13+/m0/s1
InChIKeyURYDOCFOWISHCH-YNEHKIRRSA-N
XLogP1.18
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-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,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380762) is (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is CCS(=O)(=O)N1CCO[C@H]2[C@H](Oc3ncccc3F)CC[C@@H]21.
What is the InChIKey of (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is URYDOCFOWISHCH-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H19FN2O4S/c1-2-22(18,19)17-8-9-20-13-11(17)5-6-12(13)21-14-10(15)4-3-7-16-14/h3-4,7,11-13H,2,5-6,8-9H2,1H3/t11-,12+,13+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 330.38 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-ethylsulfonyl-7-[(3-fluoro-2-pyridinyl)oxy]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).