2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H18N2O4 — CID 140733089

IUPAC2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1CCCC(N2C(=O)C3CCCCC3C2=O)C(=O)N1
InChIInChI=1S/C14H18N2O4/c17-11-7-3-6-10(12(18)15-11)16-13(19)8-4-1-2-5-9(8)14(16)20/h8-10H,1-7H2,(H,15,17,18)
InChIKeyWXNKGVVRJVVZTM-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.36
Rot. Bonds1

About 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 140733089) has the molecular formula C14H18N2O4 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID140733089
Molecular FormulaC14H18N2O4
Molecular Weight278.31 g/mol
Exact Mass278.13
IUPAC Name2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1CCCC(N2C(=O)C3CCCCC3C2=O)C(=O)N1
InChIInChI=1S/C14H18N2O4/c17-11-7-3-6-10(12(18)15-11)16-13(19)8-4-1-2-5-9(8)14(16)20/h8-10H,1-7H2,(H,15,17,18)
InChIKeyWXNKGVVRJVVZTM-UHFFFAOYSA-N
XLogP0.36
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(1S,5R)-3-[(3R)-2,6-dioxopiperidin-3-yl]-3-azabicyclo[3.2.0]heptane-2,4-dione
CID 139075948
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318
(1R,2R,6S,7S)-4-[(3R)-2,6-dioxopiperidin-3-yl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 76958691
(2S,6S)-4-[(3R)-2,5-dioxopyrrolidin-3-yl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 92527515
(3R)-3-[(3R)-3-methyl-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 124564806
3-[3-(cyclodecylamino)-2,5-dioxopyrrolidin-1-yl]piperidine-2,6-dione
CID 167099879
2-(6-oxopiperidin-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 55247004
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
3-(1-cyclobutylidene-3-oxoisoindol-2-yl)piperidine-2,6-dione
CID 155037241
4-cyclopentyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 146547456

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 140733089) is 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1CCCC(N2C(=O)C3CCCCC3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is WXNKGVVRJVVZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4/c17-11-7-3-6-10(12(18)15-11)16-13(19)8-4-1-2-5-9(8)14(16)20/h8-10H,1-7H2,(H,15,17,18).
What are the key properties of 2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-(2,7-dioxoazepan-3-yl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 278.31 g/mol, XLogP of 0.36, 1 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)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 140733089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).