(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride

C12H17Cl2FN2O2 — CID 155844078

IUPAC(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride
SMILESCl.Cl.Fc1cccnc1O[C@H]1CC[C@@H]2NCCO[C@H]21
InChIInChI=1S/C12H15FN2O2.2ClH/c13-8-2-1-5-15-12(8)17-10-4-3-9-11(10)16-7-6-14-9;;/h1-2,5,9-11,14H,3-4,6-7H2;2*1H/t9-,10-,11+;;/m0../s1
InChIKeyXLSZTBFHQWSLGH-MTFBGNCFSA-N
MW311.18 g/mol
LogP1.96
Rot. Bonds2

About (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride

(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride (PubChem CID 155844078) has the molecular formula C12H17Cl2FN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride.

Molecular Properties

Compound Name(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride
PubChem CID155844078
Molecular FormulaC12H17Cl2FN2O2
Molecular Weight311.18 g/mol
Exact Mass310.07
IUPAC Name(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride
SMILESCl.Cl.Fc1cccnc1O[C@H]1CC[C@@H]2NCCO[C@H]21
InChIInChI=1S/C12H15FN2O2.2ClH/c13-8-2-1-5-15-12(8)17-10-4-3-9-11(10)16-7-6-14-9;;/h1-2,5,9-11,14H,3-4,6-7H2;2*1H/t9-,10-,11+;;/m0../s1
InChIKeyXLSZTBFHQWSLGH-MTFBGNCFSA-N
XLogP1.96
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride?
The IUPAC name of (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride (CID 155844078) is (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride.
What is the SMILES notation for (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride?
The canonical SMILES for (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride is Cl.Cl.Fc1cccnc1O[C@H]1CC[C@@H]2NCCO[C@H]21.
What is the InChIKey of (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride?
The InChIKey is XLSZTBFHQWSLGH-MTFBGNCFSA-N. The full InChI is InChI=1S/C12H15FN2O2.2ClH/c13-8-2-1-5-15-12(8)17-10-4-3-9-11(10)16-7-6-14-9;;/h1-2,5,9-11,14H,3-4,6-7H2;2*1H/t9-,10-,11+;;/m0../s1.
What are the key properties of (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride?
(4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride has a molecular weight of 311.18 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR)-7-[(3-fluoro-2-pyridinyl)oxy]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b][1,4]oxazine;dihydrochloride is sourced from PubChem (CID 155844078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).