2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

C15H17FN2O2 — CID 115941727

IUPAC2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCC(O)(c1ccc(F)cn1)C1(C#N)CC2CCC1O2
InChIInChI=1S/C15H17FN2O2/c1-2-15(19,12-5-3-10(16)8-18-12)14(9-17)7-11-4-6-13(14)20-11/h3,5,8,11,13,19H,2,4,6-7H2,1H3
InChIKeyAKHFYLDJIJODMB-UHFFFAOYSA-N
MW276.31 g/mol
LogP2.28
Rot. Bonds3

About 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile

2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 115941727) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID115941727
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCC(O)(c1ccc(F)cn1)C1(C#N)CC2CCC1O2
InChIInChI=1S/C15H17FN2O2/c1-2-15(19,12-5-3-10(16)8-18-12)14(9-17)7-11-4-6-13(14)20-11/h3,5,8,11,13,19H,2,4,6-7H2,1H3
InChIKeyAKHFYLDJIJODMB-UHFFFAOYSA-N
XLogP2.28
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile (CID 115941727) is 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is CCC(O)(c1ccc(F)cn1)C1(C#N)CC2CCC1O2.
What is the InChIKey of 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is AKHFYLDJIJODMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-2-15(19,12-5-3-10(16)8-18-12)14(9-17)7-11-4-6-13(14)20-11/h3,5,8,11,13,19H,2,4,6-7H2,1H3.
What are the key properties of 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile?
2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 276.31 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-fluoro-2-pyridinyl)-1-hydroxypropyl]-7-oxabicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 115941727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).