3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C17H14FN3O2 — CID 53493361

IUPAC3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)CN(c2ccc(C#Cc3cncc(F)c3)cn2)C(=O)O1
InChIInChI=1S/C17H14FN3O2/c1-17(2)11-21(16(22)23-17)15-6-5-12(9-20-15)3-4-13-7-14(18)10-19-8-13/h5-10H,11H2,1-2H3
InChIKeyVILLJTFEJYBCOM-UHFFFAOYSA-N
MW311.32 g/mol
LogP2.75
Rot. Bonds1

About 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one

3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 53493361) has the molecular formula C17H14FN3O2 and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID53493361
Molecular FormulaC17H14FN3O2
Molecular Weight311.32 g/mol
Exact Mass311.11
IUPAC Name3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)CN(c2ccc(C#Cc3cncc(F)c3)cn2)C(=O)O1
InChIInChI=1S/C17H14FN3O2/c1-17(2)11-21(16(22)23-17)15-6-5-12(9-20-15)3-4-13-7-14(18)10-19-8-13/h5-10H,11H2,1-2H3
InChIKeyVILLJTFEJYBCOM-UHFFFAOYSA-N
XLogP2.75
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 53493361) is 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)CN(c2ccc(C#Cc3cncc(F)c3)cn2)C(=O)O1.
What is the InChIKey of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is VILLJTFEJYBCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O2/c1-17(2)11-21(16(22)23-17)15-6-5-12(9-20-15)3-4-13-7-14(18)10-19-8-13/h5-10H,11H2,1-2H3.
What are the key properties of 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 311.32 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-fluoro-3-pyridinyl)ethynyl]-2-pyridinyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 53493361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).