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

C13H21FN2O4S — CID 131686881

IUPAC[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CCC3)C[C@@H]21
InChIInChI=1S/C13H21FN2O4S/c1-21(18,19)16-7-8-20-11-3-6-15(9-10(11)16)12(17)13(14)4-2-5-13/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyIJRKFVXLICZFJA-QWRGUYRKSA-N
MW320.39 g/mol
LogP0.14
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-fluorocyclobutyl)methanone

[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone (PubChem CID 131686881) has the molecular formula C13H21FN2O4S and a molecular weight of 320.39 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-fluorocyclobutyl)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-fluorocyclobutyl)methanone
PubChem CID131686881
Molecular FormulaC13H21FN2O4S
Molecular Weight320.39 g/mol
Exact Mass320.12
IUPAC Name[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
SMILESCS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CCC3)C[C@@H]21
InChIInChI=1S/C13H21FN2O4S/c1-21(18,19)16-7-8-20-11-3-6-15(9-10(11)16)12(17)13(14)4-2-5-13/h10-11H,2-9H2,1H3/t10-,11-/m0/s1
InChIKeyIJRKFVXLICZFJA-QWRGUYRKSA-N
XLogP0.14
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 50.14
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-fluorocyclobutyl)methanone with MolForge

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Related Compounds

[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone
CID 131686731
1-[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-3-methylsulfonylpropan-1-one
CID 131687281
1-[(4aR,7aS)-4-methylsulfonyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-(1-methoxycyclobutyl)ethanone
CID 131686854
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluorophenyl)methanone
CID 131687643
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(5-methylfuran-2-yl)methanone
CID 124801822
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylfuran-3-yl)methanone
CID 98897593
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(2-methylthiophen-3-yl)methanone
CID 124835240
[(4aR,8aR)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-pyrazin-2-ylmethanone
CID 124781958
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-fluoro-4-pyridinyl)methanone
CID 98896074
[(4aS,8aS)-4-cyclopropylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylcyclobutyl)methanone
CID 131686695
ethane;(1-fluorocyclopropyl)-(3-methylpyrrolidin-1-yl)methanone
CID 170766986
1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
CID 131686382

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-fluorocyclobutyl)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-fluorocyclobutyl)methanone (CID 131686881) is [(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)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-fluorocyclobutyl)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-fluorocyclobutyl)methanone is CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)C3(F)CCC3)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-fluorocyclobutyl)methanone?
The InChIKey is IJRKFVXLICZFJA-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H21FN2O4S/c1-21(18,19)16-7-8-20-11-3-6-15(9-10(11)16)12(17)13(14)4-2-5-13/h10-11H,2-9H2,1H3/t10-,11-/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-fluorocyclobutyl)methanone?
[(4aS,8aS)-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-fluorocyclobutyl)methanone has a molecular weight of 320.39 g/mol, XLogP of 0.14, 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-fluorocyclobutyl)methanone is sourced from PubChem (CID 131686881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).