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

C15H25N3O2 — CID 64958116

IUPAC1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C2CN3CCC2CC3)C1=O
InChIInChI=1S/C15H25N3O2/c1-2-3-12-15(20)18(9-6-14(19)16-12)13-10-17-7-4-11(13)5-8-17/h11-13H,2-10H2,1H3,(H,16,19)
InChIKeyGKOHRKMGOGFLFZ-UHFFFAOYSA-N
MW279.38 g/mol
LogP0.60
Rot. Bonds3

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

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione (PubChem CID 64958116) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione
PubChem CID64958116
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione
SMILESCCCC1NC(=O)CCN(C2CN3CCC2CC3)C1=O
InChIInChI=1S/C15H25N3O2/c1-2-3-12-15(20)18(9-6-14(19)16-12)13-10-17-7-4-11(13)5-8-17/h11-13H,2-10H2,1H3,(H,16,19)
InChIKeyGKOHRKMGOGFLFZ-UHFFFAOYSA-N
XLogP0.60
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-azabicyclo[2.2.2]octan-3-yl)-3-methyl-1,4-diazepane-2,5-dione
CID 64958081
1-(2-ethylcyclohexyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64964362
1-(2,3-dimethylcyclohexyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64959174
1-(1-azabicyclo[2.2.2]octan-3-yl)-1,4-diazepane-2,5-dione
CID 64958025
1-[2-(4-methylcyclohexyl)ethyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64972287
3-propyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881850
1-[(2-ethylphenyl)methyl]-3-propyl-1,4-diazepane-2,5-dione
CID 64973008
1-(1-azabicyclo[2.2.2]octan-3-yl)-3,3-dimethylpiperazine-2,5-dione
CID 64957953
1-cyclohexyl-3-ethyl-1,4-diazepane-2,5-dione
CID 64958811
1-(1-methoxypropan-2-yl)-3-propyl-1,4-diazepane-2,5-dione
CID 64956632
3-propyl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64965898
1-(3-methoxy-2-methylpropyl)-3-propyl-1,4-diazepane-2,5-dione
CID 64968632

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione (CID 64958116) is 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione is CCCC1NC(=O)CCN(C2CN3CCC2CC3)C1=O.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione?
The InChIKey is GKOHRKMGOGFLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-2-3-12-15(20)18(9-6-14(19)16-12)13-10-17-7-4-11(13)5-8-17/h11-13H,2-10H2,1H3,(H,16,19).
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione?
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-propyl-1,4-diazepane-2,5-dione has a molecular weight of 279.38 g/mol, XLogP of 0.60, 3 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-propyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64958116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).