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

C13H9BrF3N3O — CID 162760650

IUPAC3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane]
SMILESFc1ccc(-c2nn3c(c2Br)OCC2(C3)CC2(F)F)nc1
InChIInChI=1S/C13H9BrF3N3O/c14-9-10(8-2-1-7(15)3-18-8)19-20-5-12(4-13(12,16)17)6-21-11(9)20/h1-3H,4-6H2
InChIKeyKXAGMMRRJHOXBF-UHFFFAOYSA-N
MW360.13 g/mol
LogP3.26
Rot. Bonds1

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

3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane] (PubChem CID 162760650) has the molecular formula C13H9BrF3N3O and a molecular weight of 360.13 g/mol. Its IUPAC name is 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane].

Molecular Properties

Compound Name3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane]
PubChem CID162760650
Molecular FormulaC13H9BrF3N3O
Molecular Weight360.13 g/mol
Exact Mass358.99
IUPAC Name3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane]
SMILESFc1ccc(-c2nn3c(c2Br)OCC2(C3)CC2(F)F)nc1
InChIInChI=1S/C13H9BrF3N3O/c14-9-10(8-2-1-7(15)3-18-8)19-20-5-12(4-13(12,16)17)6-21-11(9)20/h1-3H,4-6H2
InChIKeyKXAGMMRRJHOXBF-UHFFFAOYSA-N
XLogP3.26
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.13
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane]?
The IUPAC name of 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane] (CID 162760650) is 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane].
What is the SMILES notation for 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane]?
The canonical SMILES for 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane] is Fc1ccc(-c2nn3c(c2Br)OCC2(C3)CC2(F)F)nc1.
What is the InChIKey of 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane]?
The InChIKey is KXAGMMRRJHOXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3N3O/c14-9-10(8-2-1-7(15)3-18-8)19-20-5-12(4-13(12,16)17)6-21-11(9)20/h1-3H,4-6H2.
What are the key properties of 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane]?
3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane] has a molecular weight of 360.13 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1',1'-difluoro-2-(5-fluoro-2-pyridinyl)spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,2'-cyclopropane] is sourced from PubChem (CID 162760650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).