(6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine

C25H22F3N3O3 — CID 67382830

About (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine

(6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine (PubChem CID 67382830) has the molecular formula C25H22F3N3O3 and a molecular weight of 469.46 g/mol. Its IUPAC name is (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine.

Molecular Properties

• Compound Name: (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
• PubChem CID: 67382830
• Molecular Formula: C25H22F3N3O3
• Molecular Weight: 469.46 g/mol
• Exact Mass: 469.16
• IUPAC Name: (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine
• SMILES: CC(C)(F)COc1cc(F)c2c(c1)[C@]1(CCN=C(N)O1)c1cc(-c3cccnc3F)ccc1O2
• InChI: InChI=1S/C25H22F3N3O3/c1-24(2,28)13-32-15-11-18-21(19(26)12-15)33-20-6-5-14(16-4-3-8-30-22(16)27)10-17(20)25(18)7-9-31-23(29)34-25/h3-6,8,10-12H,7,9,13H2,1-2H3,(H2,29,31)/t25-/m0/s1
• InChIKey: GUHHRQXKVFAJMA-VWLOTQADSA-N
• XLogP: 5.24
• TPSA: 78.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.46
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?

The IUPAC name of (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine (CID 67382830) is (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine.

What is the SMILES notation for (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?

The canonical SMILES for (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine is CC(C)(F)COc1cc(F)c2c(c1)[C@]1(CCN=C(N)O1)c1cc(-c3cccnc3F)ccc1O2.

What is the InChIKey of (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?

The InChIKey is GUHHRQXKVFAJMA-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22F3N3O3/c1-24(2,28)13-32-15-11-18-21(19(26)12-15)33-20-6-5-14(16-4-3-8-30-22(16)27)10-17(20)25(18)7-9-31-23(29)34-25/h3-6,8,10-12H,7,9,13H2,1-2H3,(H2,29,31)/t25-/m0/s1.

What are the key properties of (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine?

(6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine has a molecular weight of 469.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[4,5-dihydro-1,3-oxazine-6,9'-xanthene]-2-amine is sourced from PubChem (CID 67382830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).