6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione

C11H16N4O2 — CID 79502643

IUPAC6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
SMILESO=C1N=C(N2CCCNCC2)NC(=O)C12CC2
InChIInChI=1S/C11H16N4O2/c16-8-11(2-3-11)9(17)14-10(13-8)15-6-1-4-12-5-7-15/h12H,1-7H2,(H,13,14,16,17)
InChIKeyKOMFVJYEIXTCBJ-UHFFFAOYSA-N
MW236.27 g/mol
LogP-0.93
Rot. Bonds

About 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione

6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione (PubChem CID 79502643) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione.

Molecular Properties

Compound Name6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
PubChem CID79502643
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione
SMILESO=C1N=C(N2CCCNCC2)NC(=O)C12CC2
InChIInChI=1S/C11H16N4O2/c16-8-11(2-3-11)9(17)14-10(13-8)15-6-1-4-12-5-7-15/h12H,1-7H2,(H,13,14,16,17)
InChIKeyKOMFVJYEIXTCBJ-UHFFFAOYSA-N
XLogP-0.93
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 5-0.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
The IUPAC name of 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione (CID 79502643) is 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione.
What is the SMILES notation for 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
The canonical SMILES for 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione is O=C1N=C(N2CCCNCC2)NC(=O)C12CC2.
What is the InChIKey of 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
The InChIKey is KOMFVJYEIXTCBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c16-8-11(2-3-11)9(17)14-10(13-8)15-6-1-4-12-5-7-15/h12H,1-7H2,(H,13,14,16,17).
What are the key properties of 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione?
6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione has a molecular weight of 236.27 g/mol, XLogP of -0.93, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,4-diazepan-1-yl)-5,7-diazaspiro[2.5]oct-6-ene-4,8-dione is sourced from PubChem (CID 79502643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).