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

C25H25F2N3O2 — CID 25069241

IUPAC5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIInChI=1S/C25H25F2N3O2/c26-20-6-1-4-17-5-2-7-22(24(17)20)30-11-9-29(10-12-30)8-3-13-32-23-15-19-18(14-21(23)27)16-28-25(19)31/h1-2,4-7,14-15H,3,8-13,16H2,(H,28,31)
InChIKeyXMDALBYMLNOLMP-UHFFFAOYSA-N
MW437.49 g/mol
LogP3.95
Rot. Bonds6

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

5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25069241) has the molecular formula C25H25F2N3O2 and a molecular weight of 437.49 g/mol. Its IUPAC name is 5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
PubChem CID25069241
Molecular FormulaC25H25F2N3O2
Molecular Weight437.49 g/mol
Exact Mass437.19
IUPAC Name5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIInChI=1S/C25H25F2N3O2/c26-20-6-1-4-17-5-2-7-22(24(17)20)30-11-9-29(10-12-30)8-3-13-32-23-15-19-18(14-21(23)27)16-28-25(19)31/h1-2,4-7,14-15H,3,8-13,16H2,(H,28,31)
InChIKeyXMDALBYMLNOLMP-UHFFFAOYSA-N
XLogP3.95
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 53.95
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-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (CID 25069241) is 5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(F)c(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21.
What is the InChIKey of 5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is XMDALBYMLNOLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N3O2/c26-20-6-1-4-17-5-2-7-22(24(17)20)30-11-9-29(10-12-30)8-3-13-32-23-15-19-18(14-21(23)27)16-28-25(19)31/h1-2,4-7,14-15H,3,8-13,16H2,(H,28,31).
What are the key properties of 5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
5-fluoro-6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 437.49 g/mol, XLogP of 3.95, 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-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25069241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).