1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione

C11H18N4O3 — CID 63002706

IUPAC1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESO=C1CCN(C(=O)C(=O)N2CCNCC2)CCN1
InChIInChI=1S/C11H18N4O3/c16-9-1-5-14(8-4-13-9)10(17)11(18)15-6-2-12-3-7-15/h12H,1-8H2,(H,13,16)
InChIKeyZAZJLBBWZGMQRQ-UHFFFAOYSA-N
MW254.29 g/mol
LogP-2.23
Rot. Bonds

About 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione

1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione (PubChem CID 63002706) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione.

Molecular Properties

Compound Name1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
PubChem CID63002706
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione
SMILESO=C1CCN(C(=O)C(=O)N2CCNCC2)CCN1
InChIInChI=1S/C11H18N4O3/c16-9-1-5-14(8-4-13-9)10(17)11(18)15-6-2-12-3-7-15/h12H,1-8H2,(H,13,16)
InChIKeyZAZJLBBWZGMQRQ-UHFFFAOYSA-N
XLogP-2.23
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-2.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The IUPAC name of 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione (CID 63002706) is 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The canonical SMILES for 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione is O=C1CCN(C(=O)C(=O)N2CCNCC2)CCN1.
What is the InChIKey of 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
The InChIKey is ZAZJLBBWZGMQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c16-9-1-5-14(8-4-13-9)10(17)11(18)15-6-2-12-3-7-15/h12H,1-8H2,(H,13,16).
What are the key properties of 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione?
1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione has a molecular weight of 254.29 g/mol, XLogP of -2.23, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-oxo-1,4-diazepan-1-yl)-2-piperazin-1-ylethane-1,2-dione is sourced from PubChem (CID 63002706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).