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

C13H21N3O2 — CID 64958081

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C2CN3CCC2CC3)C1=O
InChIInChI=1S/C13H21N3O2/c1-9-13(18)16(7-4-12(17)14-9)11-8-15-5-2-10(11)3-6-15/h9-11H,2-8H2,1H3,(H,14,17)
InChIKeyLOHSEBYBWHIDJJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP-0.18
Rot. Bonds1

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

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64958081) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64958081
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CCN(C2CN3CCC2CC3)C1=O
InChIInChI=1S/C13H21N3O2/c1-9-13(18)16(7-4-12(17)14-9)11-8-15-5-2-10(11)3-6-15/h9-11H,2-8H2,1H3,(H,14,17)
InChIKeyLOHSEBYBWHIDJJ-UHFFFAOYSA-N
XLogP-0.18
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 ≤ 5-0.18
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)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione (CID 64958081) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione is CC1NC(=O)CCN(C2CN3CCC2CC3)C1=O.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is LOHSEBYBWHIDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9-13(18)16(7-4-12(17)14-9)11-8-15-5-2-10(11)3-6-15/h9-11H,2-8H2,1H3,(H,14,17).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 251.33 g/mol, XLogP of -0.18, 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)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64958081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).