5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole

C26H30FN3O — CID 25068903

IUPAC5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole
SMILESFc1ccc2cccc(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIInChI=1S/C26H30FN3O/c27-23-8-6-20-4-3-5-26(25(20)17-23)30-13-11-29(12-14-30)10-1-2-15-31-24-9-7-21-18-28-19-22(21)16-24/h3-9,16-17,28H,1-2,10-15,18-19H2
InChIKeyRWDCOKXPTKLVHK-UHFFFAOYSA-N
MW419.54 g/mol
LogP4.56
Rot. Bonds7

About 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole

5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole (PubChem CID 25068903) has the molecular formula C26H30FN3O and a molecular weight of 419.54 g/mol. Its IUPAC name is 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole
PubChem CID25068903
Molecular FormulaC26H30FN3O
Molecular Weight419.54 g/mol
Exact Mass419.24
IUPAC Name5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole
SMILESFc1ccc2cccc(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)c2c1
InChIInChI=1S/C26H30FN3O/c27-23-8-6-20-4-3-5-26(25(20)17-23)30-13-11-29(12-14-30)10-1-2-15-31-24-9-7-21-18-28-19-22(21)16-24/h3-9,16-17,28H,1-2,10-15,18-19H2
InChIKeyRWDCOKXPTKLVHK-UHFFFAOYSA-N
XLogP4.56
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.54
LogP ≤ 54.56
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-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole (CID 25068903) is 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole is Fc1ccc2cccc(N3CCN(CCCCOc4ccc5c(c4)CNC5)CC3)c2c1.
What is the InChIKey of 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole?
The InChIKey is RWDCOKXPTKLVHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O/c27-23-8-6-20-4-3-5-26(25(20)17-23)30-13-11-29(12-14-30)10-1-2-15-31-24-9-7-21-18-28-19-22(21)16-24/h3-9,16-17,28H,1-2,10-15,18-19H2.
What are the key properties of 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole?
5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole has a molecular weight of 419.54 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(7-fluoronaphthalen-1-yl)piperazin-1-yl]butoxy]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 25068903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).