1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione

C12H19N3O2 — CID 64958025

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(C2CN3CCC2CC3)C(=O)CN1
InChIInChI=1S/C12H19N3O2/c16-11-3-6-15(12(17)7-13-11)10-8-14-4-1-9(10)2-5-14/h9-10H,1-8H2,(H,13,16)
InChIKeyNXEGLZXRPLMNMM-UHFFFAOYSA-N
MW237.30 g/mol
LogP-0.57
Rot. Bonds1

About 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione

1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione (PubChem CID 64958025) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione
PubChem CID64958025
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione
SMILESO=C1CCN(C2CN3CCC2CC3)C(=O)CN1
InChIInChI=1S/C12H19N3O2/c16-11-3-6-15(12(17)7-13-11)10-8-14-4-1-9(10)2-5-14/h9-10H,1-8H2,(H,13,16)
InChIKeyNXEGLZXRPLMNMM-UHFFFAOYSA-N
XLogP-0.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione (CID 64958025) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione is O=C1CCN(C2CN3CCC2CC3)C(=O)CN1.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione?
The InChIKey is NXEGLZXRPLMNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c16-11-3-6-15(12(17)7-13-11)10-8-14-4-1-9(10)2-5-14/h9-10H,1-8H2,(H,13,16).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione?
1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione has a molecular weight of 237.30 g/mol, XLogP of -0.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64958025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).