3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one

C15H19NO — CID 104679679

IUPAC3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one
SMILESO=C1NCCCCC1CC1Cc2ccccc21
InChIInChI=1S/C15H19NO/c17-15-12(6-3-4-8-16-15)10-13-9-11-5-1-2-7-14(11)13/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,16,17)
InChIKeyQLVMRMXRSKPHED-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.63
Rot. Bonds2

About 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one

3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one (PubChem CID 104679679) has the molecular formula C15H19NO and a molecular weight of 229.32 g/mol. Its IUPAC name is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one.

Molecular Properties

Compound Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one
PubChem CID104679679
Molecular FormulaC15H19NO
Molecular Weight229.32 g/mol
Exact Mass229.15
IUPAC Name3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one
SMILESO=C1NCCCCC1CC1Cc2ccccc21
InChIInChI=1S/C15H19NO/c17-15-12(6-3-4-8-16-15)10-13-9-11-5-1-2-7-14(11)13/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,16,17)
InChIKeyQLVMRMXRSKPHED-UHFFFAOYSA-N
XLogP2.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one?
The IUPAC name of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one (CID 104679679) is 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one.
What is the SMILES notation for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one?
The canonical SMILES for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one is O=C1NCCCCC1CC1Cc2ccccc21.
What is the InChIKey of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one?
The InChIKey is QLVMRMXRSKPHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO/c17-15-12(6-3-4-8-16-15)10-13-9-11-5-1-2-7-14(11)13/h1-2,5,7,12-13H,3-4,6,8-10H2,(H,16,17).
What are the key properties of 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one?
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one has a molecular weight of 229.32 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)azepan-2-one is sourced from PubChem (CID 104679679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).