2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione

C16H17N3O4 — CID 110727933

IUPAC2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CCN1
InChIInChI=1S/C16H17N3O4/c20-13-5-8-18(10-7-17-13)14(21)6-9-19-15(22)11-3-1-2-4-12(11)16(19)23/h1-4H,5-10H2,(H,17,20)
InChIKeyOQUAEWPIKWYWLB-UHFFFAOYSA-N
MW315.33 g/mol
LogP0.02
Rot. Bonds3

About 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione

2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione (PubChem CID 110727933) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
PubChem CID110727933
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione
SMILESO=C1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CCN1
InChIInChI=1S/C16H17N3O4/c20-13-5-8-18(10-7-17-13)14(21)6-9-19-15(22)11-3-1-2-4-12(11)16(19)23/h1-4H,5-10H2,(H,17,20)
InChIKeyOQUAEWPIKWYWLB-UHFFFAOYSA-N
XLogP0.02
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-(3-morpholin-4-yl-3-oxopropyl)isoindole-1,3-dione
CID 594743
2-[3-[4-(4-chlorobutanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568447
2-[3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione;hydrochloride
CID 44782372
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
1-[2-(4-phenylphenyl)acetyl]-1,4-diazepan-5-one
CID 71943621
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 108546109
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
2-(4-oxo-4-piperidin-1-ylbutyl)isoindole-1,3-dione
CID 802386
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
2-[3-(4-benzoylpiperidin-1-yl)-3-oxopropyl]isoindole-1,3-dione
CID 51323644
2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione (CID 110727933) is 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione is O=C1CCN(C(=O)CCN2C(=O)c3ccccc3C2=O)CCN1.
What is the InChIKey of 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione?
The InChIKey is OQUAEWPIKWYWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-13-5-8-18(10-7-17-13)14(21)6-9-19-15(22)11-3-1-2-4-12(11)16(19)23/h1-4H,5-10H2,(H,17,20).
What are the key properties of 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione?
2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione has a molecular weight of 315.33 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-3-(5-oxo-1,4-diazepan-1-yl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 110727933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).