8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium

C49H41ClF4N8O2 — CID 87617661

IUPAC8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
SMILESCc1ccccc1-c1c2nc(N3CCNCC3)cc(-c3ccc(F)cc3F)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1ccccc1Cl
InChIInChI=1S/C25H22F2N4O.C24H19ClF2N4O/c1-16-4-2-3-5-18(16)25-24-20(8-11-31(25)32)21(19-7-6-17(26)14-22(19)27)15-23(29-24)30-12-9-28-10-13-30;25-20-4-2-1-3-18(20)24-23-17(7-10-31(24)32)19(16-6-5-15(26)13-21(16)27)14-22(29-23)30-11-8-28-9-12-30/h2-8,11,14-15,28H,9-10,12-13H2,1H3;1-7,10,13-14,28H,8-9,11-12H2
InChIKeyPAGMRFBCRGPITF-UHFFFAOYSA-N
MW885.37 g/mol
LogP8.74
Rot. Bonds6

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

8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium (PubChem CID 87617661) has the molecular formula C49H41ClF4N8O2 and a molecular weight of 885.37 g/mol. Its IUPAC name is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
PubChem CID87617661
Molecular FormulaC49H41ClF4N8O2
Molecular Weight885.37 g/mol
Exact Mass884.30
IUPAC Name8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium
SMILESCc1ccccc1-c1c2nc(N3CCNCC3)cc(-c3ccc(F)cc3F)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1ccccc1Cl
InChIInChI=1S/C25H22F2N4O.C24H19ClF2N4O/c1-16-4-2-3-5-18(16)25-24-20(8-11-31(25)32)21(19-7-6-17(26)14-22(19)27)15-23(29-24)30-12-9-28-10-13-30;25-20-4-2-1-3-18(20)24-23-17(7-10-31(24)32)19(16-6-5-15(26)13-21(16)27)14-22(29-23)30-11-8-28-9-12-30/h2-8,11,14-15,28H,9-10,12-13H2,1H3;1-7,10,13-14,28H,8-9,11-12H2
InChIKeyPAGMRFBCRGPITF-UHFFFAOYSA-N
XLogP8.74
TPSA110.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.37
LogP ≤ 58.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
The IUPAC name of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium (CID 87617661) is 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium.
What is the SMILES notation for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
The canonical SMILES for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium is Cc1ccccc1-c1c2nc(N3CCNCC3)cc(-c3ccc(F)cc3F)c2cc[n+]1[O-].[O-][n+]1ccc2c(-c3ccc(F)cc3F)cc(N3CCNCC3)nc2c1-c1ccccc1Cl.
What is the InChIKey of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
The InChIKey is PAGMRFBCRGPITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O.C24H19ClF2N4O/c1-16-4-2-3-5-18(16)25-24-20(8-11-31(25)32)21(19-7-6-17(26)14-22(19)27)15-23(29-24)30-12-9-28-10-13-30;25-20-4-2-1-3-18(20)24-23-17(7-10-31(24)32)19(16-6-5-15(26)13-21(16)27)14-22(29-23)30-11-8-28-9-12-30/h2-8,11,14-15,28H,9-10,12-13H2,1H3;1-7,10,13-14,28H,8-9,11-12H2.
What are the key properties of 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium?
8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium has a molecular weight of 885.37 g/mol, XLogP of 8.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chlorophenyl)-4-(2,4-difluorophenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium;4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-2-piperazin-1-yl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 87617661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).