(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one

C21H14FN3O2 — CID 70957308

IUPAC(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#Cc3ccccn3)c2)[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C21H14FN3O2/c22-17-7-5-15(6-8-17)20-19(25-21(26)27-20)16-11-14(12-23-13-16)4-9-18-3-1-2-10-24-18/h1-3,5-8,10-13,19-20H,(H,25,26)/t19-,20-/m1/s1
InChIKeyBQEDZOWUAYSDQU-WOJBJXKFSA-N
MW359.36 g/mol
LogP3.54
Rot. Bonds2

About (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one

(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 70957308) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID70957308
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#Cc3ccccn3)c2)[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C21H14FN3O2/c22-17-7-5-15(6-8-17)20-19(25-21(26)27-20)16-11-14(12-23-13-16)4-9-18-3-1-2-10-24-18/h1-3,5-8,10-13,19-20H,(H,25,26)/t19-,20-/m1/s1
InChIKeyBQEDZOWUAYSDQU-WOJBJXKFSA-N
XLogP3.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
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 (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one (CID 70957308) is (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one is O=C1N[C@H](c2cncc(C#Cc3ccccn3)c2)[C@@H](c2ccc(F)cc2)O1.
What is the InChIKey of (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is BQEDZOWUAYSDQU-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H14FN3O2/c22-17-7-5-15(6-8-17)20-19(25-21(26)27-20)16-11-14(12-23-13-16)4-9-18-3-1-2-10-24-18/h1-3,5-8,10-13,19-20H,(H,25,26)/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one?
(4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 359.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(4-fluorophenyl)-4-[5-(2-pyridin-2-ylethynyl)-3-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70957308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).