4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol

C15H20F2N2O2 — CID 79832784

IUPAC4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCC2CN3CCCC3CO2)cc1F
InChIInChI=1S/C15H20F2N2O2/c16-13-4-10(5-14(17)15(13)20)6-18-7-12-8-19-3-1-2-11(19)9-21-12/h4-5,11-12,18,20H,1-3,6-9H2
InChIKeyZATRSPWVAFYFBG-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.62
Rot. Bonds4

About 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol

4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol (PubChem CID 79832784) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol.

Molecular Properties

Compound Name4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol
PubChem CID79832784
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol
SMILESOc1c(F)cc(CNCC2CN3CCCC3CO2)cc1F
InChIInChI=1S/C15H20F2N2O2/c16-13-4-10(5-14(17)15(13)20)6-18-7-12-8-19-3-1-2-11(19)9-21-12/h4-5,11-12,18,20H,1-3,6-9H2
InChIKeyZATRSPWVAFYFBG-UHFFFAOYSA-N
XLogP1.62
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol with MolForge

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Related Compounds

2-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-6-fluorophenol
CID 115951720
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 78943292
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-2,6-difluorophenyl)methyl]methanamine
CID 106263550
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-bromo-4-chlorophenyl)methyl]methanamine
CID 83235910
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-(1H-indol-6-ylmethyl)methanamine
CID 102911361
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(6-methyl-3-pyridinyl)methyl]methanamine
CID 104753636
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 78942849
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 78952231
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 79082499
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2,2-difluoroethanamine
CID 79083150
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-bromophenyl)methyl]methanamine
CID 78943223
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-fluoro-4-hydroxybenzamide
CID 104929726

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol?
The IUPAC name of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol (CID 79832784) is 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol.
What is the SMILES notation for 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol?
The canonical SMILES for 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol is Oc1c(F)cc(CNCC2CN3CCCC3CO2)cc1F.
What is the InChIKey of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol?
The InChIKey is ZATRSPWVAFYFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c16-13-4-10(5-14(17)15(13)20)6-18-7-12-8-19-3-1-2-11(19)9-21-12/h4-5,11-12,18,20H,1-3,6-9H2.
What are the key properties of 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol?
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol has a molecular weight of 298.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-2,6-difluorophenol is sourced from PubChem (CID 79832784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).