2-(azepan-4-yl)-5-methylisoindole-1,3-dione

C15H18N2O2 — CID 107174334

IUPAC2-(azepan-4-yl)-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(C1CCCNCC1)C2=O
InChIInChI=1S/C15H18N2O2/c1-10-4-5-12-13(9-10)15(19)17(14(12)18)11-3-2-7-16-8-6-11/h4-5,9,11,16H,2-3,6-8H2,1H3
InChIKeyFXSRHXCAFDGYOI-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.73
Rot. Bonds1

About 2-(azepan-4-yl)-5-methylisoindole-1,3-dione

2-(azepan-4-yl)-5-methylisoindole-1,3-dione (PubChem CID 107174334) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 2-(azepan-4-yl)-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(azepan-4-yl)-5-methylisoindole-1,3-dione
PubChem CID107174334
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name2-(azepan-4-yl)-5-methylisoindole-1,3-dione
SMILESCc1ccc2c(c1)C(=O)N(C1CCCNCC1)C2=O
InChIInChI=1S/C15H18N2O2/c1-10-4-5-12-13(9-10)15(19)17(14(12)18)11-3-2-7-16-8-6-11/h4-5,9,11,16H,2-3,6-8H2,1H3
InChIKeyFXSRHXCAFDGYOI-UHFFFAOYSA-N
XLogP1.73
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.73
H-Bond Donors ≤ 51
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-(azepan-4-yl)-5-methylisoindole-1,3-dione?
The IUPAC name of 2-(azepan-4-yl)-5-methylisoindole-1,3-dione (CID 107174334) is 2-(azepan-4-yl)-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-(azepan-4-yl)-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-(azepan-4-yl)-5-methylisoindole-1,3-dione is Cc1ccc2c(c1)C(=O)N(C1CCCNCC1)C2=O.
What is the InChIKey of 2-(azepan-4-yl)-5-methylisoindole-1,3-dione?
The InChIKey is FXSRHXCAFDGYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-4-5-12-13(9-10)15(19)17(14(12)18)11-3-2-7-16-8-6-11/h4-5,9,11,16H,2-3,6-8H2,1H3.
What are the key properties of 2-(azepan-4-yl)-5-methylisoindole-1,3-dione?
2-(azepan-4-yl)-5-methylisoindole-1,3-dione has a molecular weight of 258.32 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-4-yl)-5-methylisoindole-1,3-dione is sourced from PubChem (CID 107174334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).