8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium

C21H12F2N2O3 — CID 24899479

IUPAC8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1cccc2c1OCO2
InChIInChI=1S/C21H12F2N2O3/c22-12-4-5-14(17(23)10-12)13-6-8-24-19-15(13)7-9-25(26)20(19)16-2-1-3-18-21(16)28-11-27-18/h1-10H,11H2
InChIKeyYKQSYGYOGXKYNK-UHFFFAOYSA-N
MW378.33 g/mol
LogP4.21
Rot. Bonds2

About 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium

8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium (PubChem CID 24899479) has the molecular formula C21H12F2N2O3 and a molecular weight of 378.33 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
PubChem CID24899479
Molecular FormulaC21H12F2N2O3
Molecular Weight378.33 g/mol
Exact Mass378.08
IUPAC Name8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1cccc2c1OCO2
InChIInChI=1S/C21H12F2N2O3/c22-12-4-5-14(17(23)10-12)13-6-8-24-19-15(13)7-9-25(26)20(19)16-2-1-3-18-21(16)28-11-27-18/h1-10H,11H2
InChIKeyYKQSYGYOGXKYNK-UHFFFAOYSA-N
XLogP4.21
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.33
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-fluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 87616358
4-(2-chloro-4-fluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 24896768
8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
CID 24898752
4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
CID 24899986
4-(2-chloro-4-fluorophenyl)-8-(2-chlorophenyl)-2-piperidin-4-yl-1,7-naphthyridine;4-(2-chloro-4-fluorophenyl)-8-(2,6-dichlorophenyl)-7-oxido-1,7-naphthyridin-7-ium
CID 87661622
4-(2,4-difluorophenyl)-8-(2-methoxyphenyl)-1,7-naphthyridine;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-1,7-naphthyridine
CID 68899640
8-(2,6-dichlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-(1-propan-2-ylpiperidin-4-yl)-1,7-naphthyridin-7-ium
CID 24896996
8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-1H-1,7-naphthyridin-7-ium-2-one
CID 67270821
N-(1,3-benzodioxol-4-ylmethyl)-2-fluoropyridin-4-amine
CID 106194181
4-(1,3-benzodioxol-4-yl)-1-methylpyrazol-5-amine
CID 117309116
2-(2-fluorophenyl)-6-(8-fluoroquinolin-4-yl)benzonitrile
CID 67487927
4-(2,4-difluorophenyl)-1H-indole
CID 22561815

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The IUPAC name of 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium (CID 24899479) is 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium.
What is the SMILES notation for 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The canonical SMILES for 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3F)ccnc2c1-c1cccc2c1OCO2.
What is the InChIKey of 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
The InChIKey is YKQSYGYOGXKYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F2N2O3/c22-12-4-5-14(17(23)10-12)13-6-8-24-19-15(13)7-9-25(26)20(19)16-2-1-3-18-21(16)28-11-27-18/h1-10H,11H2.
What are the key properties of 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium?
8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium has a molecular weight of 378.33 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-4-yl)-4-(2,4-difluorophenyl)-7-oxido-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24899479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).