2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione

C23H15FN4O7 — CID 175052236

About 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione

2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione (PubChem CID 175052236) has the molecular formula C23H15FN4O7 and a molecular weight of 478.39 g/mol. Its IUPAC name is 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione
• PubChem CID: 175052236
• Molecular Formula: C23H15FN4O7
• Molecular Weight: 478.39 g/mol
• Exact Mass: 478.09
• IUPAC Name: 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione
• SMILES: O=C1OC(=O)ON(c2ncccc2-c2cc(Cc3ccc(COc4cccc(F)n4)cc3)no2)O1
• InChI: InChI=1S/C23H15FN4O7/c24-19-4-1-5-20(26-19)31-13-15-8-6-14(7-9-15)11-16-12-18(33-27-16)17-3-2-10-25-21(17)28-34-22(29)32-23(30)35-28/h1-10,12H,11,13H2
• InChIKey: YYEOSZPTUSIZPG-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 126.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.39
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione?

The IUPAC name of 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione (CID 175052236) is 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione.

What is the SMILES notation for 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione?

The canonical SMILES for 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione is O=C1OC(=O)ON(c2ncccc2-c2cc(Cc3ccc(COc4cccc(F)n4)cc3)no2)O1.

What is the InChIKey of 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione?

The InChIKey is YYEOSZPTUSIZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15FN4O7/c24-19-4-1-5-20(26-19)31-13-15-8-6-14(7-9-15)11-16-12-18(33-27-16)17-3-2-10-25-21(17)28-34-22(29)32-23(30)35-28/h1-10,12H,11,13H2.

What are the key properties of 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione?

2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione has a molecular weight of 478.39 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-[(6-fluoro-2-pyridinyl)oxymethyl]phenyl]methyl]-1,2-oxazol-5-yl]-2-pyridinyl]-1,3,5,2-trioxazinane-4,6-dione is sourced from PubChem (CID 175052236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).