5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

C26H27F2N3O2 — CID 25069298

IUPAC5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIInChI=1S/C26H27F2N3O2/c27-21-7-3-5-18-6-4-8-23(25(18)21)31-12-10-30(11-13-31)9-1-2-14-33-24-16-20-19(15-22(24)28)17-29-26(20)32/h3-8,15-16H,1-2,9-14,17H2,(H,29,32)
InChIKeyTVCLMCWUAJMAEI-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.34
Rot. Bonds7

About 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one

5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069298) has the molecular formula C26H27F2N3O2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069298
Molecular FormulaC26H27F2N3O2
Molecular Weight451.52 g/mol
Exact Mass451.21
IUPAC Name5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIInChI=1S/C26H27F2N3O2/c27-21-7-3-5-18-6-4-8-23(25(18)21)31-12-10-30(11-13-31)9-1-2-14-33-24-16-20-19(15-22(24)28)17-29-26(20)32/h3-8,15-16H,1-2,9-14,17H2,(H,29,32)
InChIKeyTVCLMCWUAJMAEI-UHFFFAOYSA-N
XLogP4.34
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.34
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-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one (CID 25069298) is 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(F)c(OCCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21.
What is the InChIKey of 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is TVCLMCWUAJMAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N3O2/c27-21-7-3-5-18-6-4-8-23(25(18)21)31-12-10-30(11-13-31)9-1-2-14-33-24-16-20-19(15-22(24)28)17-29-26(20)32/h3-8,15-16H,1-2,9-14,17H2,(H,29,32).
What are the key properties of 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one?
5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 451.52 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[4-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).