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

C23H27N3O3 — CID 25068966

IUPAC6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIInChI=1S/C23H27N3O3/c27-23-20-15-18(6-5-17(20)16-24-23)28-13-2-8-25-9-11-26(12-10-25)21-3-1-4-22-19(21)7-14-29-22/h1,3-6,15H,2,7-14,16H2,(H,24,27)
InChIKeyLQUKOEAHGRXJMZ-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.46
Rot. Bonds6

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

6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (PubChem CID 25068966) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
PubChem CID25068966
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCO5)CC3)cc21
InChIInChI=1S/C23H27N3O3/c27-23-20-15-18(6-5-17(20)16-24-23)28-13-2-8-25-9-11-26(12-10-25)21-3-1-4-22-19(21)7-14-29-22/h1,3-6,15H,2,7-14,16H2,(H,24,27)
InChIKeyLQUKOEAHGRXJMZ-UHFFFAOYSA-N
XLogP2.46
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one (CID 25068966) is 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(OCCCN3CCN(c4cccc5c4CCO5)CC3)cc21.
What is the InChIKey of 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
The InChIKey is LQUKOEAHGRXJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c27-23-20-15-18(6-5-17(20)16-24-23)28-13-2-8-25-9-11-26(12-10-25)21-3-1-4-22-19(21)7-14-29-22/h1,3-6,15H,2,7-14,16H2,(H,24,27).
What are the key properties of 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one?
6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one has a molecular weight of 393.49 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2,3-dihydro-1-benzofuran-4-yl)piperazin-1-yl]propoxy]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 25068966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).