4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium

C24H18F4N4O — CID 24898748

IUPAC4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C24H18F4N4O/c25-14-4-5-15(20(28)12-14)17-13-21(31-10-7-29-8-11-31)30-23-16(17)6-9-32(33)24(23)22-18(26)2-1-3-19(22)27/h1-6,9,12-13,29H,7-8,10-11H2
InChIKeyYUZUCWVVMSFELH-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.17
Rot. Bonds3

About 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium

4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium (PubChem CID 24898748) has the molecular formula C24H18F4N4O and a molecular weight of 454.43 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
PubChem CID24898748
Molecular FormulaC24H18F4N4O
Molecular Weight454.43 g/mol
Exact Mass454.14
IUPAC Name4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C24H18F4N4O/c25-14-4-5-15(20(28)12-14)17-13-21(31-10-7-29-8-11-31)30-23-16(17)6-9-32(33)24(23)22-18(26)2-1-3-19(22)27/h1-6,9,12-13,29H,7-8,10-11H2
InChIKeyYUZUCWVVMSFELH-UHFFFAOYSA-N
XLogP4.17
TPSA55.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.17
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium (CID 24898748) is 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium.
What is the SMILES notation for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1c(F)cccc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
The InChIKey is YUZUCWVVMSFELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O/c25-14-4-5-15(20(28)12-14)17-13-21(31-10-7-29-8-11-31)30-23-16(17)6-9-32(33)24(23)22-18(26)2-1-3-19(22)27/h1-6,9,12-13,29H,7-8,10-11H2.
What are the key properties of 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium has a molecular weight of 454.43 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24898748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).