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

C13H22N2O2 — CID 23554419

IUPAC3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC(C)=O)C1=O
InChIInChI=1S/C13H22N2O2/c1-9(16)8-15-12-5-3-4-10(12)6-7-11(14-2)13(15)17/h10-12,14H,3-8H2,1-2H3
InChIKeyJTIGYTRNFRBVBS-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.95
Rot. Bonds3

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

3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554419) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554419
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC(C)=O)C1=O
InChIInChI=1S/C13H22N2O2/c1-9(16)8-15-12-5-3-4-10(12)6-7-11(14-2)13(15)17/h10-12,14H,3-8H2,1-2H3
InChIKeyJTIGYTRNFRBVBS-UHFFFAOYSA-N
XLogP0.95
TPSA49.41 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 ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554419) is 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC(C)=O)C1=O.
What is the InChIKey of 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is JTIGYTRNFRBVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-9(16)8-15-12-5-3-4-10(12)6-7-11(14-2)13(15)17/h10-12,14H,3-8H2,1-2H3.
What are the key properties of 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 238.33 g/mol, XLogP of 0.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(2-oxopropyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).