3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone

C15H17F2NO2 — CID 82822027

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)C2CN3CCCC3CO2)c1F
InChIInChI=1S/C15H17F2NO2/c1-9-4-5-11(16)13(14(9)17)15(19)12-7-18-6-2-3-10(18)8-20-12/h4-5,10,12H,2-3,6-8H2,1H3
InChIKeyXLYPXRBJVUGOBH-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.32
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 82822027) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID82822027
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)C2CN3CCCC3CO2)c1F
InChIInChI=1S/C15H17F2NO2/c1-9-4-5-11(16)13(14(9)17)15(19)12-7-18-6-2-3-10(18)8-20-12/h4-5,10,12H,2-3,6-8H2,1H3
InChIKeyXLYPXRBJVUGOBH-UHFFFAOYSA-N
XLogP2.32
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,5-dimethylphenyl)methanone
CID 79078218
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluoro-5-methylphenyl)methanone
CID 79704810
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanol
CID 82822204
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-fluoro-3-methoxyphenyl)ethanone
CID 104793495
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(4-bromothiophen-3-yl)methanone
CID 79595074
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(3,4-dihydro-2H-pyran-6-yl)methanone
CID 102646953
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-propylpyrazol-3-yl)methanone
CID 79087928
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 79086673
methyl (3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carboxylate
CID 98041438
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(1-methylpyrazol-3-yl)ethanone
CID 82869346
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(5-chlorothiophen-2-yl)ethanone
CID 79088013
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazine-3-carbohydrazide
CID 86812194

Frequently Asked Questions

What is the IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone (CID 82822027) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)C2CN3CCCC3CO2)c1F.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is XLYPXRBJVUGOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-9-4-5-11(16)13(14(9)17)15(19)12-7-18-6-2-3-10(18)8-20-12/h4-5,10,12H,2-3,6-8H2,1H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 281.30 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 82822027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).