4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione

C18H20N2O4 — CID 138628553

IUPAC4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1cccc2c1C(=O)N(C1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H20N2O4/c1-18(2,3)11-7-4-6-10-14(11)17(24)20(16(10)23)12-8-5-9-13(21)19-15(12)22/h4,6-7,12H,5,8-9H2,1-3H3,(H,19,21,22)
InChIKeyAVEZOSIHLOZEPW-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.78
Rot. Bonds1

About 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione

4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione (PubChem CID 138628553) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione
PubChem CID138628553
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione
SMILESCC(C)(C)c1cccc2c1C(=O)N(C1CCCC(=O)NC1=O)C2=O
InChIInChI=1S/C18H20N2O4/c1-18(2,3)11-7-4-6-10-14(11)17(24)20(16(10)23)12-8-5-9-13(21)19-15(12)22/h4,6-7,12H,5,8-9H2,1-3H3,(H,19,21,22)
InChIKeyAVEZOSIHLOZEPW-UHFFFAOYSA-N
XLogP1.78
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen
CID 142590623
2-(2,6-dioxopiperidin-3-yl)-4-methyliodanuidylisoindole-1,3-dione
CID 156883025
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
2-(2,6-dioxopiperidin-3-yl)-4-methylsulfonylisoindole-1,3-dione
CID 150998829
4-(3,3-dimethylbut-1-enyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 176736560
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;methanamine
CID 160955629
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;ethane
CID 91469620
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;dihydrate
CID 135349767
2-(2,6-dioxo(115N)azinan-3-yl)isoindole-1,3-dione
CID 46898665
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione?
The IUPAC name of 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione (CID 138628553) is 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione?
The canonical SMILES for 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione is CC(C)(C)c1cccc2c1C(=O)N(C1CCCC(=O)NC1=O)C2=O.
What is the InChIKey of 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione?
The InChIKey is AVEZOSIHLOZEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-18(2,3)11-7-4-6-10-14(11)17(24)20(16(10)23)12-8-5-9-13(21)19-15(12)22/h4,6-7,12H,5,8-9H2,1-3H3,(H,19,21,22).
What are the key properties of 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione?
4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione has a molecular weight of 328.37 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 138628553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).