8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium

C43H26F8N4O3 — CID 87617907

IUPAC8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium
SMILESCOc1ccccc1-c1c2nccc(-c3cccc(C(F)(F)F)c3)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3cccc(C(F)(F)F)c3)ccnc2c1-c1c(F)cccc1F
InChIInChI=1S/C22H15F3N2O2.C21H11F5N2O/c1-29-19-8-3-2-7-18(19)21-20-17(10-12-27(21)28)16(9-11-26-20)14-5-4-6-15(13-14)22(23,24)25;22-16-5-2-6-17(23)18(16)20-19-15(8-10-28(20)29)14(7-9-27-19)12-3-1-4-13(11-12)21(24,25)26/h2-13H,1H3;1-11H
InChIKeyKUNBNBGENJLUGS-UHFFFAOYSA-N
MW798.69 g/mol
LogP10.73
Rot. Bonds5

About 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium

8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium (PubChem CID 87617907) has the molecular formula C43H26F8N4O3 and a molecular weight of 798.69 g/mol. Its IUPAC name is 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium
PubChem CID87617907
Molecular FormulaC43H26F8N4O3
Molecular Weight798.69 g/mol
Exact Mass798.19
IUPAC Name8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium
SMILESCOc1ccccc1-c1c2nccc(-c3cccc(C(F)(F)F)c3)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3cccc(C(F)(F)F)c3)ccnc2c1-c1c(F)cccc1F
InChIInChI=1S/C22H15F3N2O2.C21H11F5N2O/c1-29-19-8-3-2-7-18(19)21-20-17(10-12-27(21)28)16(9-11-26-20)14-5-4-6-15(13-14)22(23,24)25;22-16-5-2-6-17(23)18(16)20-19-15(8-10-28(20)29)14(7-9-27-19)12-3-1-4-13(11-12)21(24,25)26/h2-13H,1H3;1-11H
InChIKeyKUNBNBGENJLUGS-UHFFFAOYSA-N
XLogP10.73
TPSA88.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.69
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium?
The IUPAC name of 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium (CID 87617907) is 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium.
What is the SMILES notation for 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium?
The canonical SMILES for 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium is COc1ccccc1-c1c2nccc(-c3cccc(C(F)(F)F)c3)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3cccc(C(F)(F)F)c3)ccnc2c1-c1c(F)cccc1F.
What is the InChIKey of 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium?
The InChIKey is KUNBNBGENJLUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2.C21H11F5N2O/c1-29-19-8-3-2-7-18(19)21-20-17(10-12-27(21)28)16(9-11-26-20)14-5-4-6-15(13-14)22(23,24)25;22-16-5-2-6-17(23)18(16)20-19-15(8-10-28(20)29)14(7-9-27-19)12-3-1-4-13(11-12)21(24,25)26/h2-13H,1H3;1-11H.
What are the key properties of 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium?
8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium has a molecular weight of 798.69 g/mol, XLogP of 10.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,6-difluorophenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium;8-(2-methoxyphenyl)-7-oxido-4-[3-(trifluoromethyl)phenyl]-1,7-naphthyridin-7-ium is sourced from PubChem (CID 87617907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).