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

C25H26FN3O2 — CID 25068907

IUPAC6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c26-22-6-1-4-18-5-2-7-23(24(18)22)29-13-11-28(12-14-29)10-3-15-31-20-9-8-19-17-27-25(30)21(19)16-20/h1-2,4-9,16H,3,10-15,17H2,(H,27,30)
InChIKeyRVISYUPDXKKJLS-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.81
Rot. Bonds6

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

6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25068907) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
PubChem CID25068907
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c26-22-6-1-4-18-5-2-7-23(24(18)22)29-13-11-28(12-14-29)10-3-15-31-20-9-8-19-17-27-25(30)21(19)16-20/h1-2,4-9,16H,3,10-15,17H2,(H,27,30)
InChIKeyRVISYUPDXKKJLS-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 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (CID 25068907) is 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCN3CCN(c4cccc5cccc(F)c45)CC3)cc21.
What is the InChIKey of 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is RVISYUPDXKKJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-22-6-1-4-18-5-2-7-23(24(18)22)29-13-11-28(12-14-29)10-3-15-31-20-9-8-19-17-27-25(30)21(19)16-20/h1-2,4-9,16H,3,10-15,17H2,(H,27,30).
What are the key properties of 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-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 6-[3-[4-(8-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25068907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).