[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone

C12H19FN2O4S — CID 131686416

IUPAC[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CC3)C[C@@H]21
InChIInChI=1S/C12H19FN2O4S/c1-20(17,18)15-6-7-19-10-2-5-14(8-9(10)15)11(16)12(13)3-4-12/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyLFKHCTWPSHBLDC-UWVGGRQHSA-N
MW306.36 g/mol
LogP-0.25
Rot. Bonds2

About [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone

[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone (PubChem CID 131686416) has the molecular formula C12H19FN2O4S and a molecular weight of 306.36 g/mol. Its IUPAC name is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
PubChem CID131686416
Molecular FormulaC12H19FN2O4S
Molecular Weight306.36 g/mol
Exact Mass306.10
IUPAC Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CC3)C[C@@H]21
InChIInChI=1S/C12H19FN2O4S/c1-20(17,18)15-6-7-19-10-2-5-14(8-9(10)15)11(16)12(13)3-4-12/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyLFKHCTWPSHBLDC-UWVGGRQHSA-N
XLogP-0.25
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The IUPAC name of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone (CID 131686416) is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone.
What is the SMILES notation for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The canonical SMILES for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone is CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CC3)C[C@@H]21.
What is the InChIKey of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
The InChIKey is LFKHCTWPSHBLDC-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19FN2O4S/c1-20(17,18)15-6-7-19-10-2-5-14(8-9(10)15)11(16)12(13)3-4-12/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone?
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone has a molecular weight of 306.36 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclopropyl)methanone is sourced from PubChem (CID 131686416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).