3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

C13H22N2O2 — CID 23554957

IUPAC3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CO2)C1=O
InChIInChI=1S/C13H22N2O2/c1-14-11-6-5-9-3-2-4-12(9)15(13(11)16)7-10-8-17-10/h9-12,14H,2-8H2,1H3
InChIKeyQDXUAOVQMQRHAR-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.76
Rot. Bonds3

About 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one

3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554957) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554957
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CO2)C1=O
InChIInChI=1S/C13H22N2O2/c1-14-11-6-5-9-3-2-4-12(9)15(13(11)16)7-10-8-17-10/h9-12,14H,2-8H2,1H3
InChIKeyQDXUAOVQMQRHAR-UHFFFAOYSA-N
XLogP0.76
TPSA44.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554957) is 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC2CO2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is QDXUAOVQMQRHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-14-11-6-5-9-3-2-4-12(9)15(13(11)16)7-10-8-17-10/h9-12,14H,2-8H2,1H3.
What are the key properties of 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 238.33 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(oxiran-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).