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

C13H14FN3O — CID 168867929

IUPAC(6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC[C@@H]1OCc2cc(-c3ccc(F)cn3)nn2[C@H]1C
InChIInChI=1S/C13H14FN3O/c1-8-9(2)18-7-11-5-13(16-17(8)11)12-4-3-10(14)6-15-12/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyHXDKEUPXYGJPSS-IUCAKERBSA-N
MW247.27 g/mol
LogP2.56
Rot. Bonds1

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

(6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (PubChem CID 168867929) has the molecular formula C13H14FN3O and a molecular weight of 247.27 g/mol. Its IUPAC name is (6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine.

Molecular Properties

Compound Name(6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
PubChem CID168867929
Molecular FormulaC13H14FN3O
Molecular Weight247.27 g/mol
Exact Mass247.11
IUPAC Name(6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
SMILESC[C@@H]1OCc2cc(-c3ccc(F)cn3)nn2[C@H]1C
InChIInChI=1S/C13H14FN3O/c1-8-9(2)18-7-11-5-13(16-17(8)11)12-4-3-10(14)6-15-12/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1
InChIKeyHXDKEUPXYGJPSS-IUCAKERBSA-N
XLogP2.56
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.27
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The IUPAC name of (6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine (CID 168867929) is (6S,7S)-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,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The canonical SMILES for (6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is C[C@@H]1OCc2cc(-c3ccc(F)cn3)nn2[C@H]1C.
What is the InChIKey of (6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
The InChIKey is HXDKEUPXYGJPSS-IUCAKERBSA-N. The full InChI is InChI=1S/C13H14FN3O/c1-8-9(2)18-7-11-5-13(16-17(8)11)12-4-3-10(14)6-15-12/h3-6,8-9H,7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of (6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine?
(6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine has a molecular weight of 247.27 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-2-(5-fluoro-2-pyridinyl)-6,7-dimethyl-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine is sourced from PubChem (CID 168867929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).