1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile

C19H12F6N4O3 — CID 164588958

IUPAC1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)c(-c3cc4c(cn3)N(CC(F)(F)C(F)(F)F)C(=O)OC4)[n+]([O-])c2)CC1
InChIInChI=1S/C19H12F6N4O3/c20-12-4-11(17(8-26)1-2-17)6-29(31)15(12)13-3-10-7-32-16(30)28(14(10)5-27-13)9-18(21,22)19(23,24)25/h3-6H,1-2,7,9H2
InChIKeySIHPLLNRTYMJNR-UHFFFAOYSA-N
MW458.32 g/mol
LogP3.73
Rot. Bonds4

About 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile

1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (PubChem CID 164588958) has the molecular formula C19H12F6N4O3 and a molecular weight of 458.32 g/mol. Its IUPAC name is 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
PubChem CID164588958
Molecular FormulaC19H12F6N4O3
Molecular Weight458.32 g/mol
Exact Mass458.08
IUPAC Name1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2cc(F)c(-c3cc4c(cn3)N(CC(F)(F)C(F)(F)F)C(=O)OC4)[n+]([O-])c2)CC1
InChIInChI=1S/C19H12F6N4O3/c20-12-4-11(17(8-26)1-2-17)6-29(31)15(12)13-3-10-7-32-16(30)28(14(10)5-27-13)9-18(21,22)19(23,24)25/h3-6H,1-2,7,9H2
InChIKeySIHPLLNRTYMJNR-UHFFFAOYSA-N
XLogP3.73
TPSA93.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile (CID 164588958) is 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is N#CC1(c2cc(F)c(-c3cc4c(cn3)N(CC(F)(F)C(F)(F)F)C(=O)OC4)[n+]([O-])c2)CC1.
What is the InChIKey of 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
The InChIKey is SIHPLLNRTYMJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F6N4O3/c20-12-4-11(17(8-26)1-2-17)6-29(31)15(12)13-3-10-7-32-16(30)28(14(10)5-27-13)9-18(21,22)19(23,24)25/h3-6H,1-2,7,9H2.
What are the key properties of 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile?
1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile has a molecular weight of 458.32 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-1-oxido-6-[2-oxo-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-6-yl]pyridin-1-ium-3-yl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 164588958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).