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

C25H20ClF2N3O — CID 24897658

IUPAC4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccccc3Cl)cc(C3CCNCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C25H20ClF2N3O/c26-19-5-2-1-4-16(19)18-14-22(15-8-11-29-12-9-15)30-24-17(18)10-13-31(32)25(24)23-20(27)6-3-7-21(23)28/h1-7,10,13-15,29H,8-9,11-12H2
InChIKeyGVRMPFROJGCKLW-UHFFFAOYSA-N
MW451.90 g/mol
LogP5.60
Rot. Bonds3

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

4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium (PubChem CID 24897658) has the molecular formula C25H20ClF2N3O and a molecular weight of 451.90 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium.

Molecular Properties

Compound Name4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
PubChem CID24897658
Molecular FormulaC25H20ClF2N3O
Molecular Weight451.90 g/mol
Exact Mass451.13
IUPAC Name4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium
SMILES[O-][n+]1ccc2c(-c3ccccc3Cl)cc(C3CCNCC3)nc2c1-c1c(F)cccc1F
InChIInChI=1S/C25H20ClF2N3O/c26-19-5-2-1-4-16(19)18-14-22(15-8-11-29-12-9-15)30-24-17(18)10-13-31(32)25(24)23-20(27)6-3-7-21(23)28/h1-7,10,13-15,29H,8-9,11-12H2
InChIKeyGVRMPFROJGCKLW-UHFFFAOYSA-N
XLogP5.60
TPSA51.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.90
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The IUPAC name of 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium (CID 24897658) is 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium.
What is the SMILES notation for 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The canonical SMILES for 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium is [O-][n+]1ccc2c(-c3ccccc3Cl)cc(C3CCNCC3)nc2c1-c1c(F)cccc1F.
What is the InChIKey of 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
The InChIKey is GVRMPFROJGCKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF2N3O/c26-19-5-2-1-4-16(19)18-14-22(15-8-11-29-12-9-15)30-24-17(18)10-13-31(32)25(24)23-20(27)6-3-7-21(23)28/h1-7,10,13-15,29H,8-9,11-12H2.
What are the key properties of 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium?
4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium has a molecular weight of 451.90 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-8-(2,6-difluorophenyl)-7-oxido-2-piperidin-4-yl-1,7-naphthyridin-7-ium is sourced from PubChem (CID 24897658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).