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

C11H8BrF2N3O — CID 162760314

IUPAC3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESFc1cnc(-c2nn3c(c2Br)OCCC3)c(F)c1
InChIInChI=1S/C11H8BrF2N3O/c12-8-10(9-7(14)4-6(13)5-15-9)16-17-2-1-3-18-11(8)17/h4-5H,1-3H2
InChIKeyIUKKXVZPLSPTCV-UHFFFAOYSA-N
MW316.11 g/mol
LogP2.77
Rot. Bonds1

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

3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (PubChem CID 162760314) has the molecular formula C11H8BrF2N3O and a molecular weight of 316.11 g/mol. Its IUPAC name is 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.

Molecular Properties

Compound Name3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
PubChem CID162760314
Molecular FormulaC11H8BrF2N3O
Molecular Weight316.11 g/mol
Exact Mass314.98
IUPAC Name3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine
SMILESFc1cnc(-c2nn3c(c2Br)OCCC3)c(F)c1
InChIInChI=1S/C11H8BrF2N3O/c12-8-10(9-7(14)4-6(13)5-15-9)16-17-2-1-3-18-11(8)17/h4-5H,1-3H2
InChIKeyIUKKXVZPLSPTCV-UHFFFAOYSA-N
XLogP2.77
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The IUPAC name of 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine (CID 162760314) is 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine.
What is the SMILES notation for 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The canonical SMILES for 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is Fc1cnc(-c2nn3c(c2Br)OCCC3)c(F)c1.
What is the InChIKey of 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
The InChIKey is IUKKXVZPLSPTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3O/c12-8-10(9-7(14)4-6(13)5-15-9)16-17-2-1-3-18-11(8)17/h4-5H,1-3H2.
What are the key properties of 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine?
3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine has a molecular weight of 316.11 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(3,5-difluoro-2-pyridinyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine is sourced from PubChem (CID 162760314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).