2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen

C17H20N2O4 — CID 142590623

IUPAC2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen
SMILESCC(C)c1cccc2c1C(=O)N(C1CCCC(=O)NC1=O)C2=O.[H][H]
InChIInChI=1S/C17H18N2O4.H2/c1-9(2)10-5-3-6-11-14(10)17(23)19(16(11)22)12-7-4-8-13(20)18-15(12)21;/h3,5-6,9,12H,4,7-8H2,1-2H3,(H,18,20,21);1H
InChIKeyXTYFCRCBJCZABT-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.85
Rot. Bonds2

About 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen

2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen (PubChem CID 142590623) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen
PubChem CID142590623
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen
SMILESCC(C)c1cccc2c1C(=O)N(C1CCCC(=O)NC1=O)C2=O.[H][H]
InChIInChI=1S/C17H18N2O4.H2/c1-9(2)10-5-3-6-11-14(10)17(23)19(16(11)22)12-7-4-8-13(20)18-15(12)21;/h3,5-6,9,12H,4,7-8H2,1-2H3,(H,18,20,21);1H
InChIKeyXTYFCRCBJCZABT-UHFFFAOYSA-N
XLogP1.85
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-2-(2,7-dioxoazepan-3-yl)isoindole-1,3-dione
CID 138628553
4-tert-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 134488749
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176
2-(2,6-dioxopiperidin-3-yl)-7-propan-2-ylpyrrolo[3,4-c]pyridine-1,3-dione
CID 138574865
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-dioxo(513C)azinan-3-yl)isoindole-1,3-dione
CID 46898587
2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 161120100
2-(2,6-dioxopiperidin-3-yl)-4-methyliodanuidylisoindole-1,3-dione
CID 156883025
2-(2,6-dioxopiperidin-3-yl)-4-methoxyisoindole-1,3-dione
CID 158666282

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen?
The IUPAC name of 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen (CID 142590623) is 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen.
What is the SMILES notation for 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen?
The canonical SMILES for 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen is CC(C)c1cccc2c1C(=O)N(C1CCCC(=O)NC1=O)C2=O.[H][H].
What is the InChIKey of 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen?
The InChIKey is XTYFCRCBJCZABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4.H2/c1-9(2)10-5-3-6-11-14(10)17(23)19(16(11)22)12-7-4-8-13(20)18-15(12)21;/h3,5-6,9,12H,4,7-8H2,1-2H3,(H,18,20,21);1H.
What are the key properties of 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen?
2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen has a molecular weight of 316.36 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-3-yl)-4-propan-2-ylisoindole-1,3-dione;molecular hydrogen is sourced from PubChem (CID 142590623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).