(5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

C13H13BrFN3O — CID 162760726

IUPAC(5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESC[C@@H]1C[C@@H](C)n2nc(-c3ccc(F)cn3)c(Br)c2O1
InChIInChI=1S/C13H13BrFN3O/c1-7-5-8(2)19-13-11(14)12(17-18(7)13)10-4-3-9(15)6-16-10/h3-4,6-8H,5H2,1-2H3/t7-,8-/m1/s1
InChIKeyVFKZAVCTORCMIX-HTQZYQBOSA-N
MW326.17 g/mol
LogP3.58
Rot. Bonds1

About (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine

(5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 162760726) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name(5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID162760726
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name(5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESC[C@@H]1C[C@@H](C)n2nc(-c3ccc(F)cn3)c(Br)c2O1
InChIInChI=1S/C13H13BrFN3O/c1-7-5-8(2)19-13-11(14)12(17-18(7)13)10-4-3-9(15)6-16-10/h3-4,6-8H,5H2,1-2H3/t7-,8-/m1/s1
InChIKeyVFKZAVCTORCMIX-HTQZYQBOSA-N
XLogP3.58
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 162760726) is (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is C[C@@H]1C[C@@H](C)n2nc(-c3ccc(F)cn3)c(Br)c2O1.
What is the InChIKey of (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is VFKZAVCTORCMIX-HTQZYQBOSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-7-5-8(2)19-13-11(14)12(17-18(7)13)10-4-3-9(15)6-16-10/h3-4,6-8H,5H2,1-2H3/t7-,8-/m1/s1.
What are the key properties of (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
(5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 326.17 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-5,7-dimethyl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 162760726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).