(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

C25H20FN3O3 — CID 53464943

IUPAC(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIInChI=1S/C25H20FN3O3/c26-23-18(2-1-9-28-23)17-4-6-22-20(13-17)25(14-31-24(27)29-25)19-12-16(3-5-21(19)32-22)15-7-10-30-11-8-15/h1-7,9,12-13H,8,10-11,14H2,(H2,27,29)/t25-/m1/s1
InChIKeyAXYBCGSXWXDRFQ-RUZDIDTESA-N
MW429.45 g/mol
LogP4.39
Rot. Bonds2

About (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine

(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (PubChem CID 53464943) has the molecular formula C25H20FN3O3 and a molecular weight of 429.45 g/mol. Its IUPAC name is (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.

Molecular Properties

Compound Name(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
PubChem CID53464943
Molecular FormulaC25H20FN3O3
Molecular Weight429.45 g/mol
Exact Mass429.15
IUPAC Name(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
SMILESNC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12
InChIInChI=1S/C25H20FN3O3/c26-23-18(2-1-9-28-23)17-4-6-22-20(13-17)25(14-31-24(27)29-25)19-12-16(3-5-21(19)32-22)15-7-10-30-11-8-15/h1-7,9,12-13H,8,10-11,14H2,(H2,27,29)/t25-/m1/s1
InChIKeyAXYBCGSXWXDRFQ-RUZDIDTESA-N
XLogP4.39
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The IUPAC name of (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine (CID 53464943) is (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine.
What is the SMILES notation for (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The canonical SMILES for (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is NC1=N[C@]2(CO1)c1cc(C3=CCOCC3)ccc1Oc1ccc(-c3cccnc3F)cc12.
What is the InChIKey of (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
The InChIKey is AXYBCGSXWXDRFQ-RUZDIDTESA-N. The full InChI is InChI=1S/C25H20FN3O3/c26-23-18(2-1-9-28-23)17-4-6-22-20(13-17)25(14-31-24(27)29-25)19-12-16(3-5-21(19)32-22)15-7-10-30-11-8-15/h1-7,9,12-13H,8,10-11,14H2,(H2,27,29)/t25-/m1/s1.
What are the key properties of (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine?
(4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine has a molecular weight of 429.45 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2'-(3,6-dihydro-2H-pyran-4-yl)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine is sourced from PubChem (CID 53464943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).