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

C21H15F2N3O3 — CID 67438769

IUPAC5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
SMILESNC1=NC2(COC1)c1cc(O)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12
InChIInChI=1S/C21H15F2N3O3/c22-16-6-12(11-3-4-25-18(23)7-11)5-15-20(16)29-17-2-1-13(27)8-14(17)21(15)10-28-9-19(24)26-21/h1-8,27H,9-10H2,(H2,24,26)
InChIKeyLGEBKHKXRUYYQO-UHFFFAOYSA-N
MW395.37 g/mol
LogP3.47
Rot. Bonds1

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

5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol (PubChem CID 67438769) has the molecular formula C21H15F2N3O3 and a molecular weight of 395.37 g/mol. Its IUPAC name is 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol.

Molecular Properties

Compound Name5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
PubChem CID67438769
Molecular FormulaC21H15F2N3O3
Molecular Weight395.37 g/mol
Exact Mass395.11
IUPAC Name5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
SMILESNC1=NC2(COC1)c1cc(O)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12
InChIInChI=1S/C21H15F2N3O3/c22-16-6-12(11-3-4-25-18(23)7-11)5-15-20(16)29-17-2-1-13(27)8-14(17)21(15)10-28-9-19(24)26-21/h1-8,27H,9-10H2,(H2,24,26)
InChIKeyLGEBKHKXRUYYQO-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

5-amino-7'-bromo-5'-fluorospiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67437659
5-amino-4'-fluoro-7'-(2-fluoro-3-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol
CID 67440122
(4S)-4'-fluoro-7'-(2-fluoro-3-pyridinyl)-2'-(2-fluoro-4-pyridinyl)spiro[5H-1,3-oxazole-4,9'-xanthene]
CID 67383215
(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
tert-butyl N-(2'-bromo-4'-fluoro-7'-hydroxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-yl)carbamate
CID 67438585
7'-(4,4-difluoropiperidin-1-yl)-4'-fluoro-2'-methoxyspiro[2,6-dihydro-1,4-oxazine-5,9'-xanthene]-3-amine
CID 67387713
(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
2-amino-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2'-ol
CID 58466141
2-amino-1'-fluoro-7'-(2-fluoro-3-pyridinyl)-3'-(2-fluoro-4-pyridinyl)-3-methylspiro[5H-pyrimidine-6,5'-chromeno[2,3-c]pyridine]-4-one
CID 67617376
spiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-b]pyridine]-3-amine
CID 86658382
(5S)-7'-bromo-3'-chlorospiro[2,6-dihydro-1,4-oxazine-5,5'-chromeno[2,3-c]pyridine]-3-amine
CID 58465879
(4S)-1'-fluoro-3'-(2-fluoro-4-pyridinyl)-7'-(5-fluoro-3-pyridinyl)spiro[5,6-dihydro-1,3-oxazine-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 58465967

Frequently Asked Questions

What is the IUPAC name of 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
The IUPAC name of 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol (CID 67438769) is 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol.
What is the SMILES notation for 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
The canonical SMILES for 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol is NC1=NC2(COC1)c1cc(O)ccc1Oc1c(F)cc(-c3ccnc(F)c3)cc12.
What is the InChIKey of 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
The InChIKey is LGEBKHKXRUYYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N3O3/c22-16-6-12(11-3-4-25-18(23)7-11)5-15-20(16)29-17-2-1-13(27)8-14(17)21(15)10-28-9-19(24)26-21/h1-8,27H,9-10H2,(H2,24,26).
What are the key properties of 5-amino-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol?
5-amino-5'-fluoro-7'-(2-fluoro-4-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-5'-fluoro-7'-(2-fluoro-4-pyridinyl)spiro[2,6-dihydro-1,4-oxazine-3,9'-xanthene]-2'-ol is sourced from PubChem (CID 67438769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).