5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one

C25H26FN3O2 — CID 25069239

IUPAC5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c26-22-15-19-17-27-25(30)21(19)16-24(22)31-14-4-9-28-10-12-29(13-11-28)23-8-3-6-18-5-1-2-7-20(18)23/h1-3,5-8,15-16H,4,9-14,17H2,(H,27,30)
InChIKeyMIXXVGJQYQTQIC-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.81
Rot. Bonds6

About 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one

5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069239) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069239
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c26-22-15-19-17-27-25(30)21(19)16-24(22)31-14-4-9-28-10-12-29(13-11-28)23-8-3-6-18-5-1-2-7-20(18)23/h1-3,5-8,15-16H,4,9-14,17H2,(H,27,30)
InChIKeyMIXXVGJQYQTQIC-UHFFFAOYSA-N
XLogP3.81
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one (CID 25069239) is 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5ccccc45)CC3)cc21.
What is the InChIKey of 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is MIXXVGJQYQTQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-22-15-19-17-27-25(30)21(19)16-24(22)31-14-4-9-28-10-12-29(13-11-28)23-8-3-6-18-5-1-2-7-20(18)23/h1-3,5-8,15-16H,4,9-14,17H2,(H,27,30).
What are the key properties of 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one?
5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 419.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[3-(4-naphthalen-1-ylpiperazin-1-yl)propoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).