1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone

C12H20N2O2 — CID 107135954

IUPAC1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)C1CN2CCN1CC2
InChIInChI=1S/C12H20N2O2/c15-12(10-2-1-7-16-9-10)11-8-13-3-5-14(11)6-4-13/h10-11H,1-9H2
InChIKeyCPYWCDJKQLJYMD-UHFFFAOYSA-N
MW224.30 g/mol
LogP-0.02
Rot. Bonds2

About 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone

1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone (PubChem CID 107135954) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone.

Molecular Properties

Compound Name1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone
PubChem CID107135954
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone
SMILESO=C(C1CCCOC1)C1CN2CCN1CC2
InChIInChI=1S/C12H20N2O2/c15-12(10-2-1-7-16-9-10)11-8-13-3-5-14(11)6-4-13/h10-11H,1-9H2
InChIKeyCPYWCDJKQLJYMD-UHFFFAOYSA-N
XLogP-0.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-oxan-3-yl]-[(2R)-piperidin-2-yl]methanone
CID 124675210
oxan-2-yl(oxan-3-yl)methanone
CID 107138647
[4-(azetidin-3-yl)piperazin-1-yl]-(oxan-3-yl)methanone
CID 66203292
[(3R)-oxan-3-yl]-[(3R)-piperidin-3-yl]methanone
CID 124675211
(3R)-oxane-3-carboxylic acid
CID 42554318
oxane-3-carboxamide
CID 22714381
oxane-3-carbonyl oxane-3-carboperoxoate
CID 23083566
cycloheptyl(oxolan-3-yl)methanone
CID 65399453
cyclopropyl-(4-propan-2-yl-1,4-oxazepan-3-yl)methanone
CID 176594391
(3S)-1-(oxane-3-carbonyl)piperidine-3-carboxylic acid
CID 81125597
2-methyl-1-(oxan-3-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 107135922
(2-aminocyclopentyl)-(oxan-3-yl)methanone
CID 107138398

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone?
The IUPAC name of 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone (CID 107135954) is 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone.
What is the SMILES notation for 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone?
The canonical SMILES for 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone is O=C(C1CCCOC1)C1CN2CCN1CC2.
What is the InChIKey of 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone?
The InChIKey is CPYWCDJKQLJYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c15-12(10-2-1-7-16-9-10)11-8-13-3-5-14(11)6-4-13/h10-11H,1-9H2.
What are the key properties of 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone?
1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone has a molecular weight of 224.30 g/mol, XLogP of -0.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.2.2]octan-2-yl(oxan-3-yl)methanone is sourced from PubChem (CID 107135954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).