4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one

C13H22N2O2 — CID 22985229

IUPAC4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C23CCC(CC2)C3)C1=O
InChIInChI=1S/C13H22N2O2/c1-14-11-9-17-7-6-15(12(11)16)13-4-2-10(8-13)3-5-13/h10-11,14H,2-9H2,1H3
InChIKeyMBPWXADPXQABGQ-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.77
Rot. Bonds2

About 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one

4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one (PubChem CID 22985229) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one
PubChem CID22985229
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C23CCC(CC2)C3)C1=O
InChIInChI=1S/C13H22N2O2/c1-14-11-9-17-7-6-15(12(11)16)13-4-2-10(8-13)3-5-13/h10-11,14H,2-9H2,1H3
InChIKeyMBPWXADPXQABGQ-UHFFFAOYSA-N
XLogP0.77
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 ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
The IUPAC name of 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one (CID 22985229) is 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one.
What is the SMILES notation for 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
The canonical SMILES for 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one is CNC1COCCN(C23CCC(CC2)C3)C1=O.
What is the InChIKey of 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
The InChIKey is MBPWXADPXQABGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-14-11-9-17-7-6-15(12(11)16)13-4-2-10(8-13)3-5-13/h10-11,14H,2-9H2,1H3.
What are the key properties of 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one?
4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one has a molecular weight of 238.33 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bicyclo[2.2.1]heptanyl)-6-(methylamino)-1,4-oxazepan-5-one is sourced from PubChem (CID 22985229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).