4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one

C13H22N2O2 — CID 22985238

IUPAC4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C2CCC3CC3C2)C1=O
InChIInChI=1S/C13H22N2O2/c1-14-12-8-17-5-4-15(13(12)16)11-3-2-9-6-10(9)7-11/h9-12,14H,2-8H2,1H3
InChIKeyKZLFJIWSEITYBA-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.62
Rot. Bonds2

About 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one

4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one (PubChem CID 22985238) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one
PubChem CID22985238
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C2CCC3CC3C2)C1=O
InChIInChI=1S/C13H22N2O2/c1-14-12-8-17-5-4-15(13(12)16)11-3-2-9-6-10(9)7-11/h9-12,14H,2-8H2,1H3
InChIKeyKZLFJIWSEITYBA-UHFFFAOYSA-N
XLogP0.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
The IUPAC name of 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one (CID 22985238) is 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one.
What is the SMILES notation for 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
The canonical SMILES for 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one is CNC1COCCN(C2CCC3CC3C2)C1=O.
What is the InChIKey of 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
The InChIKey is KZLFJIWSEITYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-14-12-8-17-5-4-15(13(12)16)11-3-2-9-6-10(9)7-11/h9-12,14H,2-8H2,1H3.
What are the key properties of 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one has a molecular weight of 238.33 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bicyclo[4.1.0]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one is sourced from PubChem (CID 22985238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).