6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one

C25H26FN3O2 — CID 25068906

IUPAC6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c26-20-7-5-18-3-1-4-24(22(18)15-20)29-12-10-28(11-13-29)9-2-14-31-21-8-6-19-17-27-25(30)23(19)16-21/h1,3-8,15-16H,2,9-14,17H2,(H,27,30)
InChIKeyUHNTXNSIJZQVSR-UHFFFAOYSA-N
MW419.50 g/mol
LogP3.81
Rot. Bonds6

About 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one

6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25068906) has the molecular formula C25H26FN3O2 and a molecular weight of 419.50 g/mol. Its IUPAC name is 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
PubChem CID25068906
Molecular FormulaC25H26FN3O2
Molecular Weight419.50 g/mol
Exact Mass419.20
IUPAC Name6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21
InChIInChI=1S/C25H26FN3O2/c26-20-7-5-18-3-1-4-24(22(18)15-20)29-12-10-28(11-13-29)9-2-14-31-21-8-6-19-17-27-25(30)23(19)16-21/h1,3-8,15-16H,2,9-14,17H2,(H,27,30)
InChIKeyUHNTXNSIJZQVSR-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-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (CID 25068906) is 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCN3CCN(c4cccc5ccc(F)cc45)CC3)cc21.
What is the InChIKey of 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is UHNTXNSIJZQVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O2/c26-20-7-5-18-3-1-4-24(22(18)15-20)29-12-10-28(11-13-29)9-2-14-31-21-8-6-19-17-27-25(30)23(19)16-21/h1,3-8,15-16H,2,9-14,17H2,(H,27,30).
What are the key properties of 6-[3-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
6-[3-[4-(7-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-(7-fluoronaphthalen-1-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25068906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).