3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

C14H22N2O — CID 22985090

IUPAC3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(C2CC=CCC2)C1=O
InChIInChI=1S/C14H22N2O/c1-15-13-8-10-7-11(10)9-16(14(13)17)12-5-3-2-4-6-12/h2-3,10-13,15H,4-9H2,1H3
InChIKeyFWCCEQUZVFLYMN-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.55
Rot. Bonds2

About 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one

3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (PubChem CID 22985090) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.

Molecular Properties

Compound Name3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
PubChem CID22985090
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one
SMILESCNC1CC2CC2CN(C2CC=CCC2)C1=O
InChIInChI=1S/C14H22N2O/c1-15-13-8-10-7-11(10)9-16(14(13)17)12-5-3-2-4-6-12/h2-3,10-13,15H,4-9H2,1H3
InChIKeyFWCCEQUZVFLYMN-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The IUPAC name of 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one (CID 22985090) is 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one.
What is the SMILES notation for 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The canonical SMILES for 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is CNC1CC2CC2CN(C2CC=CCC2)C1=O.
What is the InChIKey of 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
The InChIKey is FWCCEQUZVFLYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-15-13-8-10-7-11(10)9-16(14(13)17)12-5-3-2-4-6-12/h2-3,10-13,15H,4-9H2,1H3.
What are the key properties of 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one?
3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one has a molecular weight of 234.34 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohex-3-en-1-yl-5-(methylamino)-3-azabicyclo[5.1.0]octan-4-one is sourced from PubChem (CID 22985090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).