4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one

C12H20N2O2 — CID 22984969

IUPAC4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C2CC=CCC2)C1=O
InChIInChI=1S/C12H20N2O2/c1-13-11-9-16-8-7-14(12(11)15)10-5-3-2-4-6-10/h2-3,10-11,13H,4-9H2,1H3
InChIKeyVZYCQHGJFNCSHO-UHFFFAOYSA-N
MW224.30 g/mol
LogP0.54
Rot. Bonds2

About 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one

4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one (PubChem CID 22984969) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
PubChem CID22984969
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one
SMILESCNC1COCCN(C2CC=CCC2)C1=O
InChIInChI=1S/C12H20N2O2/c1-13-11-9-16-8-7-14(12(11)15)10-5-3-2-4-6-10/h2-3,10-11,13H,4-9H2,1H3
InChIKeyVZYCQHGJFNCSHO-UHFFFAOYSA-N
XLogP0.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
The IUPAC name of 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one (CID 22984969) is 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one.
What is the SMILES notation for 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
The canonical SMILES for 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one is CNC1COCCN(C2CC=CCC2)C1=O.
What is the InChIKey of 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
The InChIKey is VZYCQHGJFNCSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c1-13-11-9-16-8-7-14(12(11)15)10-5-3-2-4-6-10/h2-3,10-11,13H,4-9H2,1H3.
What are the key properties of 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one?
4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one has a molecular weight of 224.30 g/mol, XLogP of 0.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohex-3-en-1-yl-6-(methylamino)-1,4-oxazepan-5-one is sourced from PubChem (CID 22984969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).