azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone

C18H33N2O+ — CID 173118349

IUPACazepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone
SMILESC1CCCNCC1.O=C(C1CCCC1)C12CCC[NH+]1CC2
InChIInChI=1S/C12H19NO.C6H13N/c14-11(10-4-1-2-5-10)12-6-3-8-13(12)9-7-12;1-2-4-6-7-5-3-1/h10H,1-9H2;7H,1-6H2/p+1
InChIKeyXPOUAVYNZUCYBI-UHFFFAOYSA-O
MW293.48 g/mol
LogP1.72
Rot. Bonds2

About azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone

azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone (PubChem CID 173118349) has the molecular formula C18H33N2O+ and a molecular weight of 293.48 g/mol. Its IUPAC name is azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone.

Molecular Properties

Compound Nameazepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone
PubChem CID173118349
Molecular FormulaC18H33N2O+
Molecular Weight293.48 g/mol
Exact Mass293.26
IUPAC Nameazepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone
SMILESC1CCCNCC1.O=C(C1CCCC1)C12CCC[NH+]1CC2
InChIInChI=1S/C12H19NO.C6H13N/c14-11(10-4-1-2-5-10)12-6-3-8-13(12)9-7-12;1-2-4-6-7-5-3-1/h10H,1-9H2;7H,1-6H2/p+1
InChIKeyXPOUAVYNZUCYBI-UHFFFAOYSA-O
XLogP1.72
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

azonane-5-carboxamide
CID 175462100
cyclopentyl-(4-propylpiperidin-4-yl)methanone
CID 116569037
cycloheptyl-(1-methylcyclopropyl)methanone
CID 82931087
cyclohexyl-(3-ethylpyrrolidin-3-yl)methanone
CID 116570196
1-piperidin-1-ium-1-ylcyclohexane-1-carboxylate
CID 7258886
oxophosphanium;pyrrolidine
CID 160540028
1-(cyclohexanecarbonyl)cyclopentane-1-carboxylic acid
CID 71397713
cyclohexyl-(1-hydroxy-2,3-dimethylcyclohexyl)methanone
CID 175856692
(4S)-azepane-4-carboxylic acid
CID 59261053
cyclohexyl-(1-prop-2-enylcyclohexyl)methanone
CID 174667942
N-(azepan-4-yl)cyclohexanecarboxamide
CID 105059767
magnesium;piperidine;bromide
CID 173330066

Frequently Asked Questions

What is the IUPAC name of azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone?
The IUPAC name of azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone (CID 173118349) is azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone.
What is the SMILES notation for azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone?
The canonical SMILES for azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone is C1CCCNCC1.O=C(C1CCCC1)C12CCC[NH+]1CC2.
What is the InChIKey of azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone?
The InChIKey is XPOUAVYNZUCYBI-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H19NO.C6H13N/c14-11(10-4-1-2-5-10)12-6-3-8-13(12)9-7-12;1-2-4-6-7-5-3-1/h10H,1-9H2;7H,1-6H2/p+1.
What are the key properties of azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone?
azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone has a molecular weight of 293.48 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azepane;1-azoniabicyclo[3.2.0]heptan-5-yl(cyclopentyl)methanone is sourced from PubChem (CID 173118349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).