(6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

C13H13BrFN3O — CID 162760080

IUPAC(6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC[C@@H]1OCc2c(Br)c(-c3ccc(F)cn3)nn2[C@@H]1C
InChIInChI=1S/C13H13BrFN3O/c1-7-8(2)19-6-11-12(14)13(17-18(7)11)10-4-3-9(15)5-16-10/h3-5,7-8H,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyLIDSVEKNYBIIRZ-SFYZADRCSA-N
MW326.17 g/mol
LogP3.33
Rot. Bonds1

About (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine

(6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 162760080) has the molecular formula C13H13BrFN3O and a molecular weight of 326.17 g/mol. Its IUPAC name is (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID162760080
Molecular FormulaC13H13BrFN3O
Molecular Weight326.17 g/mol
Exact Mass325.02
IUPAC Name(6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC[C@@H]1OCc2c(Br)c(-c3ccc(F)cn3)nn2[C@@H]1C
InChIInChI=1S/C13H13BrFN3O/c1-7-8(2)19-6-11-12(14)13(17-18(7)11)10-4-3-9(15)5-16-10/h3-5,7-8H,6H2,1-2H3/t7-,8+/m1/s1
InChIKeyLIDSVEKNYBIIRZ-SFYZADRCSA-N
XLogP3.33
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 ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 162760080) is (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.
What is the SMILES notation for (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is C[C@@H]1OCc2c(Br)c(-c3ccc(F)cn3)nn2[C@@H]1C.
What is the InChIKey of (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is LIDSVEKNYBIIRZ-SFYZADRCSA-N. The full InChI is InChI=1S/C13H13BrFN3O/c1-7-8(2)19-6-11-12(14)13(17-18(7)11)10-4-3-9(15)5-16-10/h3-5,7-8H,6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
(6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 326.17 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-3-bromo-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 162760080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).