2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione

C18H22N2O3 — CID 741894

IUPAC2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O3/c21-16(19-11-5-1-2-6-12-19)10-7-13-20-17(22)14-8-3-4-9-15(14)18(20)23/h3-4,8-9H,1-2,5-7,10-13H2
InChIKeyWWDYNLRLCYEISG-UHFFFAOYSA-N
MW314.38 g/mol
LogP2.47
Rot. Bonds4

About 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione

2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione (PubChem CID 741894) has the molecular formula C18H22N2O3 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione
PubChem CID741894
Molecular FormulaC18H22N2O3
Molecular Weight314.38 g/mol
Exact Mass314.16
IUPAC Name2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCCCC1
InChIInChI=1S/C18H22N2O3/c21-16(19-11-5-1-2-6-12-19)10-7-13-20-17(22)14-8-3-4-9-15(14)18(20)23/h3-4,8-9H,1-2,5-7,10-13H2
InChIKeyWWDYNLRLCYEISG-UHFFFAOYSA-N
XLogP2.47
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione (CID 741894) is 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccccc2C1=O)N1CCCCCC1.
What is the InChIKey of 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione?
The InChIKey is WWDYNLRLCYEISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3/c21-16(19-11-5-1-2-6-12-19)10-7-13-20-17(22)14-8-3-4-9-15(14)18(20)23/h3-4,8-9H,1-2,5-7,10-13H2.
What are the key properties of 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione?
2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione has a molecular weight of 314.38 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-yl)-4-oxobutyl]isoindole-1,3-dione is sourced from PubChem (CID 741894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).