1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione

C13H21N3O2 — CID 64966804

IUPAC1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(C2CCN3CCCCC23)C(=O)CN1
InChIInChI=1S/C13H21N3O2/c17-12-5-8-16(13(18)9-14-12)11-4-7-15-6-2-1-3-10(11)15/h10-11H,1-9H2,(H,14,17)
InChIKeyXZQTYXGWKKYOSK-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.04
Rot. Bonds1

About 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione

1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione (PubChem CID 64966804) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione
PubChem CID64966804
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(C2CCN3CCCCC23)C(=O)CN1
InChIInChI=1S/C13H21N3O2/c17-12-5-8-16(13(18)9-14-12)11-4-7-15-6-2-1-3-10(11)15/h10-11H,1-9H2,(H,14,17)
InChIKeyXZQTYXGWKKYOSK-UHFFFAOYSA-N
XLogP-0.04
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione with MolForge

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione
CID 64958025
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-ethyl-3-methylpiperazine-2,5-dione
CID 64966734
1-(oxan-4-yl)-1,4-diazepane-2,5-dione
CID 64960879
1-(1,5-diazocan-1-yl)-1,2,3,5,6,7,8,8a-octahydroindolizine
CID 54977827
1-(2-methylcyclohexyl)piperazine-2,5-dione
CID 64955602
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 54968301
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-2-propan-2-ylimidazolidin-4-one
CID 83250193
5-ethyl-3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)imidazolidin-4-one
CID 83250294
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3,6-diethylpiperazine-2,5-dione
CID 64966696
1-(2-methylcyclohexyl)piperazin-2-one
CID 64566824
1-[2-(oxan-2-yl)ethyl]-1,4-diazepane-2,5-dione
CID 106003016
1,2,3,5,6,7,8,8a-octahydroindolizine-1-carboxylic acid
CID 82653045

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione (CID 64966804) is 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione is O=C1CCN(C2CCN3CCCCC23)C(=O)CN1.
What is the InChIKey of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione?
The InChIKey is XZQTYXGWKKYOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c17-12-5-8-16(13(18)9-14-12)11-4-7-15-6-2-1-3-10(11)15/h10-11H,1-9H2,(H,14,17).
What are the key properties of 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione?
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione has a molecular weight of 251.33 g/mol, XLogP of -0.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64966804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).