3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol

C16H22FNO2 — CID 62631014

IUPAC3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol
SMILESOC(CCN1CCOC2CCCC21)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c17-13-6-4-12(5-7-13)15(19)8-9-18-10-11-20-16-3-1-2-14(16)18/h4-7,14-16,19H,1-3,8-11H2
InChIKeyIYFGCIHAOWTVQB-UHFFFAOYSA-N
MW279.35 g/mol
LogP2.50
Rot. Bonds4

About 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol

3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol (PubChem CID 62631014) has the molecular formula C16H22FNO2 and a molecular weight of 279.35 g/mol. Its IUPAC name is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol.

Molecular Properties

Compound Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol
PubChem CID62631014
Molecular FormulaC16H22FNO2
Molecular Weight279.35 g/mol
Exact Mass279.16
IUPAC Name3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol
SMILESOC(CCN1CCOC2CCCC21)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO2/c17-13-6-4-12(5-7-13)15(19)8-9-18-10-11-20-16-3-1-2-14(16)18/h4-7,14-16,19H,1-3,8-11H2
InChIKeyIYFGCIHAOWTVQB-UHFFFAOYSA-N
XLogP2.50
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.35
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol?
The IUPAC name of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol (CID 62631014) is 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol.
What is the SMILES notation for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol?
The canonical SMILES for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol is OC(CCN1CCOC2CCCC21)c1ccc(F)cc1.
What is the InChIKey of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol?
The InChIKey is IYFGCIHAOWTVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO2/c17-13-6-4-12(5-7-13)15(19)8-9-18-10-11-20-16-3-1-2-14(16)18/h4-7,14-16,19H,1-3,8-11H2.
What are the key properties of 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol?
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol has a molecular weight of 279.35 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-1-(4-fluorophenyl)propan-1-ol is sourced from PubChem (CID 62631014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).