3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol

C16H22FNO2 — CID 106881117

IUPAC3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2CN3CCCC3CO2)c(F)c1
InChIInChI=1S/C16H22FNO2/c1-10-6-11(2)15(13(17)7-10)16(19)14-8-18-5-3-4-12(18)9-20-14/h6-7,12,14,16,19H,3-5,8-9H2,1-2H3
InChIKeyVQRYGMVHPVKGGZ-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.34
Rot. Bonds2

About 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol

3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol (PubChem CID 106881117) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol.

Molecular Properties

Compound Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol
PubChem CID106881117
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)C2CN3CCCC3CO2)c(F)c1
InChIInChI=1S/C16H22FNO2/c1-10-6-11(2)15(13(17)7-10)16(19)14-8-18-5-3-4-12(18)9-20-14/h6-7,12,14,16,19H,3-5,8-9H2,1-2H3
InChIKeyVQRYGMVHPVKGGZ-UHFFFAOYSA-N
XLogP2.34
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol with MolForge

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Related Compounds

(2R)-1-[(1R)-1-(2,3-dimethylphenyl)propoxy]-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]propan-2-ol
CID 144018053
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(3-fluorophenyl)propan-1-ol
CID 62631012
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(2-fluorophenyl)propan-1-ol
CID 62631013
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol
CID 62631014
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluorophenyl)methanol
CID 79086632
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3-fluorophenyl)methanol
CID 79086720
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3,4-trifluorophenyl)methanol
CID 79086725
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-5-methylphenyl)methanol
CID 79086726
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(3,5-difluorophenyl)methanol
CID 79086820
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,3-difluorophenyl)methanol
CID 79086909
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-2-(2,4-difluorophenyl)ethanol
CID 79086911
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2,4-difluorophenyl)methanol
CID 79087007

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-fluoro-4,6-dimethylphenyl)methanol?
The IUPAC name of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol (CID 106881117) is 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol.
What is the SMILES notation for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol?
The canonical SMILES for 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol is Cc1cc(C)c(C(O)C2CN3CCCC3CO2)c(F)c1.
What is the InChIKey of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol?
The InChIKey is VQRYGMVHPVKGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-10-6-11(2)15(13(17)7-10)16(19)14-8-18-5-3-4-12(18)9-20-14/h6-7,12,14,16,19H,3-5,8-9H2,1-2H3.
What are the key properties of 3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol?
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl-(2-fluoro-4,6-dimethylphenyl)methanol has a molecular weight of 279.36 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 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-fluoro-4,6-dimethylphenyl)methanol is sourced from PubChem (CID 106881117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).