1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one

C14H24N2O — CID 107008324

IUPAC1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C14H24N2O/c1-2-3-4-5-6-7-14(17)13-12-15-8-10-16(13)11-9-15/h2,13H,1,3-12H2
InChIKeyMRINWWRDCBXOOB-UHFFFAOYSA-N
MW236.36 g/mol
LogP1.69
Rot. Bonds7

About 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one

1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one (PubChem CID 107008324) has the molecular formula C14H24N2O and a molecular weight of 236.36 g/mol. Its IUPAC name is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one.

Molecular Properties

Compound Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one
PubChem CID107008324
Molecular FormulaC14H24N2O
Molecular Weight236.36 g/mol
Exact Mass236.19
IUPAC Name1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one
SMILESC=CCCCCCC(=O)C1CN2CCN1CC2
InChIInChI=1S/C14H24N2O/c1-2-3-4-5-6-7-14(17)13-12-15-8-10-16(13)11-9-15/h2,13H,1,3-12H2
InChIKeyMRINWWRDCBXOOB-UHFFFAOYSA-N
XLogP1.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.36
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one?
The IUPAC name of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one (CID 107008324) is 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one.
What is the SMILES notation for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one?
The canonical SMILES for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one is C=CCCCCCC(=O)C1CN2CCN1CC2.
What is the InChIKey of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one?
The InChIKey is MRINWWRDCBXOOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O/c1-2-3-4-5-6-7-14(17)13-12-15-8-10-16(13)11-9-15/h2,13H,1,3-12H2.
What are the key properties of 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one?
1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one has a molecular weight of 236.36 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazabicyclo[2.2.2]octan-2-yl)oct-7-en-1-one is sourced from PubChem (CID 107008324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).