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

C21H15F2N3O3 — CID 67440122

IUPAC5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
SMILESNC1=NC2(COC1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(O)cc12
InChIInChI=1S/C21H15F2N3O3/c22-16-8-12(27)7-15-19(16)29-17-4-3-11(13-2-1-5-25-20(13)23)6-14(17)21(15)10-28-9-18(24)26-21/h1-8,27H,9-10H2,(H2,24,26)
InChIKeyXAVXDGYDTOXBBQ-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.47
Rot. Bonds1

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

5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol (PubChem CID 67440122) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol.

Molecular Properties

Compound Name5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
PubChem CID67440122
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
SMILESNC1=NC2(COC1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(O)cc12
InChIInChI=1S/C21H15F2N3O3/c22-16-8-12(27)7-15-19(16)29-17-4-3-11(13-2-1-5-25-20(13)23)6-14(17)21(15)10-28-9-18(24)26-21/h1-8,27H,9-10H2,(H2,24,26)
InChIKeyXAVXDGYDTOXBBQ-UHFFFAOYSA-N
XLogP3.47
TPSA89.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5S)-7'-bromo-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine;(5S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
CID 162041932
5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67438769
5-amino-7'-bromo-5'-fluorospiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67437659
(5S)-3'-(3,6-dihydro-2H-pyran-5-yl)-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
CID 58465892
(4S)-4'-fluoro-2'-(2-fluoro-2-methylpropoxy)-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,9'-xanthene]-2-amine
CID 58466216
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-morpholin-4-ylspiro[5,6-dihydro-1,3-oxazine-4,9'-xanthene]-2-amine
CID 58465957
3-[2-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]-2'-yl]oxy-2,2-dimethylpropanenitrile
CID 67241717
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]
CID 67383215
(4S)-7'-(2-fluoro-3-pyridinyl)-3'-pyrimidin-2-ylspiro[5H-1,3-thiazole-4,5'-chromeno[2,3-b]pyridine]-2-amine
CID 58466117
(4S)-3'-chloro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 86640739
(4S)-3'-(4,4-difluoropiperidin-1-yl)-1'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58466230
7'-(2-fluoro-3-pyridinyl)-3'-(oxan-4-yl)spiro[5H-1,3-thiazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67383033

Frequently Asked Questions

What is the IUPAC name of 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
The IUPAC name of 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol (CID 67440122) is 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol.
What is the SMILES notation for 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
The canonical SMILES for 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol is NC1=NC2(COC1)c1cc(-c3cccnc3F)ccc1Oc1c(F)cc(O)cc12.
What is the InChIKey of 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
The InChIKey is XAVXDGYDTOXBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3/c22-16-8-12(27)7-15-19(16)29-17-4-3-11(13-2-1-5-25-20(13)23)6-14(17)21(15)10-28-9-18(24)26-21/h1-8,27H,9-10H2,(H2,24,26).
What are the key properties of 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol has a molecular weight of 395.37 g/mol, XLogP of 3.47, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol is sourced from PubChem (CID 67440122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).