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

C15H26N2O2 — CID 23554968

IUPAC3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CCCO2)C1=O
InChIInChI=1S/C15H26N2O2/c1-16-13-8-7-11-4-2-6-14(11)17(15(13)18)10-12-5-3-9-19-12/h11-14,16H,2-10H2,1H3
InChIKeyYIQIABCRWJSWIR-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.54
Rot. Bonds3

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

3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (PubChem CID 23554968) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.

Molecular Properties

Compound Name3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
PubChem CID23554968
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one
SMILESCNC1CCC2CCCC2N(CC2CCCO2)C1=O
InChIInChI=1S/C15H26N2O2/c1-16-13-8-7-11-4-2-6-14(11)17(15(13)18)10-12-5-3-9-19-12/h11-14,16H,2-10H2,1H3
InChIKeyYIQIABCRWJSWIR-UHFFFAOYSA-N
XLogP1.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The IUPAC name of 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one (CID 23554968) is 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one.
What is the SMILES notation for 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The canonical SMILES for 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is CNC1CCC2CCCC2N(CC2CCCO2)C1=O.
What is the InChIKey of 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
The InChIKey is YIQIABCRWJSWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-16-13-8-7-11-4-2-6-14(11)17(15(13)18)10-12-5-3-9-19-12/h11-14,16H,2-10H2,1H3.
What are the key properties of 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one?
3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one has a molecular weight of 266.38 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-1-(oxolan-2-ylmethyl)-3,4,5,5a,6,7,8,8a-octahydrocyclopenta[b]azepin-2-one is sourced from PubChem (CID 23554968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).