6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

C15H9F6N3O3 — CID 164588993

IUPAC6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(-c3c(F)ccc[n+]3[O-])ncc2N1CC(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F6N3O3/c16-9-2-1-3-24(26)12(9)10-4-8-6-27-13(25)23(11(8)5-22-10)7-14(17,18)15(19,20)21/h1-5H,6-7H2
InChIKeyKVRSRBUMGDIMSE-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.18
Rot. Bonds3

About 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 164588993) has the molecular formula C15H9F6N3O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID164588993
Molecular FormulaC15H9F6N3O3
Molecular Weight393.24 g/mol
Exact Mass393.05
IUPAC Name6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESO=C1OCc2cc(-c3c(F)ccc[n+]3[O-])ncc2N1CC(F)(F)C(F)(F)F
InChIInChI=1S/C15H9F6N3O3/c16-9-2-1-3-24(26)12(9)10-4-8-6-27-13(25)23(11(8)5-22-10)7-14(17,18)15(19,20)21/h1-5H,6-7H2
InChIKeyKVRSRBUMGDIMSE-UHFFFAOYSA-N
XLogP3.18
TPSA69.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 164588993) is 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is O=C1OCc2cc(-c3c(F)ccc[n+]3[O-])ncc2N1CC(F)(F)C(F)(F)F.
What is the InChIKey of 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is KVRSRBUMGDIMSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9F6N3O3/c16-9-2-1-3-24(26)12(9)10-4-8-6-27-13(25)23(11(8)5-22-10)7-14(17,18)15(19,20)21/h1-5H,6-7H2.
What are the key properties of 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 393.24 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-1-oxidopyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 164588993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).