(4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one

C44H30F2N4O4 — CID 161061329

About (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one

(4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 161061329) has the molecular formula C44H30F2N4O4 and a molecular weight of 716.74 g/mol. Its IUPAC name is (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 161061329
• Molecular Formula: C44H30F2N4O4
• Molecular Weight: 716.74 g/mol
• Exact Mass: 716.22
• IUPAC Name: (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one
• SMILES: O=C1N[C@@H](c2cccc(C#Cc3cccc(F)c3)n2)[C@H](c2ccccc2)O1.O=C1N[C@H](c2cccc(C#Cc3cccc(F)c3)n2)[C@@H](c2ccccc2)O1
• InChI: InChI=1S/2C22H15FN2O2/c2*23-17-9-4-6-15(14-17)12-13-18-10-5-11-19(24-18)20-21(27-22(26)25-20)16-7-2-1-3-8-16/h2*1-11,14,20-21H,(H,25,26)/t2*20-,21-/m10/s1
• InChIKey: UDKYLECZSVFINQ-AMYMRZQESA-N
• XLogP: 8.29
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.74
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one (CID 161061329) is (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one is O=C1N[C@@H](c2cccc(C#Cc3cccc(F)c3)n2)[C@H](c2ccccc2)O1.O=C1N[C@H](c2cccc(C#Cc3cccc(F)c3)n2)[C@@H](c2ccccc2)O1.

What is the InChIKey of (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?

The InChIKey is UDKYLECZSVFINQ-AMYMRZQESA-N. The full InChI is InChI=1S/2C22H15FN2O2/c2*23-17-9-4-6-15(14-17)12-13-18-10-5-11-19(24-18)20-21(27-22(26)25-20)16-7-2-1-3-8-16/h2*1-11,14,20-21H,(H,25,26)/t2*20-,21-/m10/s1.

What are the key properties of (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one?

(4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 716.74 g/mol, XLogP of 8.29, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one;(4S,5S)-4-[6-[2-(3-fluorophenyl)ethynyl]-2-pyridinyl]-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 161061329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).