3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]

C13H11BrFN3O — CID 162760341

IUPAC3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]
SMILESFc1ccc(-c2nn3c(c2Br)OCC2(CC2)C3)nc1
InChIInChI=1S/C13H11BrFN3O/c14-10-11(9-2-1-8(15)5-16-9)17-18-6-13(3-4-13)7-19-12(10)18/h1-2,5H,3-4,6-7H2
InChIKeyBWUVBGIWNNUNAU-UHFFFAOYSA-N
MW324.15 g/mol
LogP3.02
Rot. Bonds1

About 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]

3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane] (PubChem CID 162760341) has the molecular formula C13H11BrFN3O and a molecular weight of 324.15 g/mol. Its IUPAC name is 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane].

Molecular Properties

Compound Name3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]
PubChem CID162760341
Molecular FormulaC13H11BrFN3O
Molecular Weight324.15 g/mol
Exact Mass323.01
IUPAC Name3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]
SMILESFc1ccc(-c2nn3c(c2Br)OCC2(CC2)C3)nc1
InChIInChI=1S/C13H11BrFN3O/c14-10-11(9-2-1-8(15)5-16-9)17-18-6-13(3-4-13)7-19-12(10)18/h1-2,5H,3-4,6-7H2
InChIKeyBWUVBGIWNNUNAU-UHFFFAOYSA-N
XLogP3.02
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]?
The IUPAC name of 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane] (CID 162760341) is 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane].
What is the SMILES notation for 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]?
The canonical SMILES for 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane] is Fc1ccc(-c2nn3c(c2Br)OCC2(CC2)C3)nc1.
What is the InChIKey of 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]?
The InChIKey is BWUVBGIWNNUNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN3O/c14-10-11(9-2-1-8(15)5-16-9)17-18-6-13(3-4-13)7-19-12(10)18/h1-2,5H,3-4,6-7H2.
What are the key properties of 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane]?
3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane] has a molecular weight of 324.15 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclopropane] is sourced from PubChem (CID 162760341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).