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

C16H12F6N3O3+ — CID 167196712

IUPAC6-(3-fluoro-1-methoxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCO[n+]1cccc(F)c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C16H12F6N3O3/c1-27-25-4-2-3-10(17)13(25)11-5-9-7-28-14(26)24(12(9)6-23-11)8-15(18,19)16(20,21)22/h2-6H,7-8H2,1H3/q+1
InChIKeyWBAHADCCIBGUAX-UHFFFAOYSA-N
MW408.28 g/mol
LogP2.89
Rot. Bonds4

About 6-(3-fluoro-1-methoxypyridin-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-methoxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 167196712) has the molecular formula C16H12F6N3O3+ and a molecular weight of 408.28 g/mol. Its IUPAC name is 6-(3-fluoro-1-methoxypyridin-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-methoxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID167196712
Molecular FormulaC16H12F6N3O3+
Molecular Weight408.28 g/mol
Exact Mass408.08
IUPAC Name6-(3-fluoro-1-methoxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCO[n+]1cccc(F)c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C16H12F6N3O3/c1-27-25-4-2-3-10(17)13(25)11-5-9-7-28-14(26)24(12(9)6-23-11)8-15(18,19)16(20,21)22/h2-6H,7-8H2,1H3/q+1
InChIKeyWBAHADCCIBGUAX-UHFFFAOYSA-N
XLogP2.89
TPSA55.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.28
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-methoxypyridin-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-methoxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 167196712) is 6-(3-fluoro-1-methoxypyridin-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-methoxypyridin-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-methoxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is CO[n+]1cccc(F)c1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.
What is the InChIKey of 6-(3-fluoro-1-methoxypyridin-1-ium-2-yl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is WBAHADCCIBGUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N3O3/c1-27-25-4-2-3-10(17)13(25)11-5-9-7-28-14(26)24(12(9)6-23-11)8-15(18,19)16(20,21)22/h2-6H,7-8H2,1H3/q+1.
What are the key properties of 6-(3-fluoro-1-methoxypyridin-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-methoxypyridin-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 408.28 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-1-methoxypyridin-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 167196712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).