2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

C25H19F2N2O2S+ — CID 58164688

IUPAC2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc[n+](O)c3)ccc1CCC2
InChIInChI=1S/C25H19F2N2O2S/c26-20-6-2-7-21(27)19(20)13-23(30)25-28-22-8-1-4-15-9-10-16(12-18(15)24(22)32-25)17-5-3-11-29(31)14-17/h2-3,5-7,9-12,14,31H,1,4,8,13H2/q+1
InChIKeyIFZWECTVVTYWCT-UHFFFAOYSA-N
MW449.50 g/mol
LogP5.19
Rot. Bonds4

About 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone

2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (PubChem CID 58164688) has the molecular formula C25H19F2N2O2S+ and a molecular weight of 449.50 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
PubChem CID58164688
Molecular FormulaC25H19F2N2O2S+
Molecular Weight449.50 g/mol
Exact Mass449.11
IUPAC Name2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone
SMILESO=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc[n+](O)c3)ccc1CCC2
InChIInChI=1S/C25H19F2N2O2S/c26-20-6-2-7-21(27)19(20)13-23(30)25-28-22-8-1-4-15-9-10-16(12-18(15)24(22)32-25)17-5-3-11-29(31)14-17/h2-3,5-7,9-12,14,31H,1,4,8,13H2/q+1
InChIKeyIFZWECTVVTYWCT-UHFFFAOYSA-N
XLogP5.19
TPSA54.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.50
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone (CID 58164688) is 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is O=C(Cc1c(F)cccc1F)c1nc2c(s1)-c1cc(-c3ccc[n+](O)c3)ccc1CCC2.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
The InChIKey is IFZWECTVVTYWCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N2O2S/c26-20-6-2-7-21(27)19(20)13-23(30)25-28-22-8-1-4-15-9-10-16(12-18(15)24(22)32-25)17-5-3-11-29(31)14-17/h2-3,5-7,9-12,14,31H,1,4,8,13H2/q+1.
What are the key properties of 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone?
2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone has a molecular weight of 449.50 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[13-(1-hydroxypyridin-1-ium-3-yl)-3-thia-5-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),4,11,13-pentaen-4-yl]ethanone is sourced from PubChem (CID 58164688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).