(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]

C25H14F3N3O2 — CID 67383215

About (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]

(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene] (PubChem CID 67383215) has the molecular formula C25H14F3N3O2 and a molecular weight of 445.40 g/mol. Its IUPAC name is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene].

Molecular Properties

• Compound Name: (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]
• PubChem CID: 67383215
• Molecular Formula: C25H14F3N3O2
• Molecular Weight: 445.40 g/mol
• Exact Mass: 445.10
• IUPAC Name: (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]
• SMILES: Fc1cc(-c2cc(F)c3c(c2)[C@]2(COC=N2)c2cc(-c4cccnc4F)ccc2O3)ccn1
• InChI: InChI=1S/C25H14F3N3O2/c26-20-10-16(14-5-7-29-22(27)11-14)9-19-23(20)33-21-4-3-15(17-2-1-6-30-24(17)28)8-18(21)25(19)12-32-13-31-25/h1-11,13H,12H2/t25-/m0/s1
• InChIKey: LVNPSOUPSHCSSX-VWLOTQADSA-N
• XLogP: 5.64
• TPSA: 56.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.40
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]?

The IUPAC name of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene] (CID 67383215) is (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene].

What is the SMILES notation for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]?

The canonical SMILES for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene] is Fc1cc(-c2cc(F)c3c(c2)[C@]2(COC=N2)c2cc(-c4cccnc4F)ccc2O3)ccn1.

What is the InChIKey of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]?

The InChIKey is LVNPSOUPSHCSSX-VWLOTQADSA-N. The full InChI is InChI=1S/C25H14F3N3O2/c26-20-10-16(14-5-7-29-22(27)11-14)9-19-23(20)33-21-4-3-15(17-2-1-6-30-24(17)28)8-18(21)25(19)12-32-13-31-25/h1-11,13H,12H2/t25-/m0/s1.

What are the key properties of (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]?

(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene] has a molecular weight of 445.40 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene] is sourced from PubChem (CID 67383215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).