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

C21H13F2N3O2 — CID 69093815

IUPAC(4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#Cc3ncccc3F)c2)[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C21H13F2N3O2/c22-16-6-4-14(5-7-16)20-19(26-21(27)28-20)15-10-13(11-24-12-15)3-8-18-17(23)2-1-9-25-18/h1-2,4-7,9-12,19-20H,(H,26,27)/t19-,20-/m1/s1
InChIKeyCZQVILLTDQTXSF-WOJBJXKFSA-N
MW377.35 g/mol
LogP3.68
Rot. Bonds2

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

(4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 69093815) has the molecular formula C21H13F2N3O2 and a molecular weight of 377.35 g/mol. Its IUPAC name is (4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
PubChem CID69093815
Molecular FormulaC21H13F2N3O2
Molecular Weight377.35 g/mol
Exact Mass377.10
IUPAC Name(4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one
SMILESO=C1N[C@H](c2cncc(C#Cc3ncccc3F)c2)[C@@H](c2ccc(F)cc2)O1
InChIInChI=1S/C21H13F2N3O2/c22-16-6-4-14(5-7-16)20-19(26-21(27)28-20)15-10-13(11-24-12-15)3-8-18-17(23)2-1-9-25-18/h1-2,4-7,9-12,19-20H,(H,26,27)/t19-,20-/m1/s1
InChIKeyCZQVILLTDQTXSF-WOJBJXKFSA-N
XLogP3.68
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.68
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-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one (CID 69093815) is (4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one is O=C1N[C@H](c2cncc(C#Cc3ncccc3F)c2)[C@@H](c2ccc(F)cc2)O1.
What is the InChIKey of (4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
The InChIKey is CZQVILLTDQTXSF-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H13F2N3O2/c22-16-6-4-14(5-7-16)20-19(26-21(27)28-20)15-10-13(11-24-12-15)3-8-18-17(23)2-1-9-25-18/h1-2,4-7,9-12,19-20H,(H,26,27)/t19-,20-/m1/s1.
What are the key properties of (4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one?
(4R,5R)-5-(4-fluorophenyl)-4-[5-[2-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 377.35 g/mol, XLogP of 3.68, 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-(3-fluoro-2-pyridinyl)ethynyl]-3-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 69093815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).