3-benzoyl-3-methoxyazepan-2-one

C14H17NO3 — CID 140999517

IUPAC3-benzoyl-3-methoxyazepan-2-one
SMILESCOC1(C(=O)c2ccccc2)CCCCNC1=O
InChIInChI=1S/C14H17NO3/c1-18-14(9-5-6-10-15-13(14)17)12(16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,17)
InChIKeyYVSUUNRBZNRWNA-UHFFFAOYSA-N
MW247.29 g/mol
LogP1.55
Rot. Bonds3

About 3-benzoyl-3-methoxyazepan-2-one

3-benzoyl-3-methoxyazepan-2-one (PubChem CID 140999517) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is 3-benzoyl-3-methoxyazepan-2-one.

Molecular Properties

Compound Name3-benzoyl-3-methoxyazepan-2-one
PubChem CID140999517
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name3-benzoyl-3-methoxyazepan-2-one
SMILESCOC1(C(=O)c2ccccc2)CCCCNC1=O
InChIInChI=1S/C14H17NO3/c1-18-14(9-5-6-10-15-13(14)17)12(16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,17)
InChIKeyYVSUUNRBZNRWNA-UHFFFAOYSA-N
XLogP1.55
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-3-methoxyazepan-2-one?
The IUPAC name of 3-benzoyl-3-methoxyazepan-2-one (CID 140999517) is 3-benzoyl-3-methoxyazepan-2-one.
What is the SMILES notation for 3-benzoyl-3-methoxyazepan-2-one?
The canonical SMILES for 3-benzoyl-3-methoxyazepan-2-one is COC1(C(=O)c2ccccc2)CCCCNC1=O.
What is the InChIKey of 3-benzoyl-3-methoxyazepan-2-one?
The InChIKey is YVSUUNRBZNRWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO3/c1-18-14(9-5-6-10-15-13(14)17)12(16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,15,17).
What are the key properties of 3-benzoyl-3-methoxyazepan-2-one?
3-benzoyl-3-methoxyazepan-2-one has a molecular weight of 247.29 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-3-methoxyazepan-2-one is sourced from PubChem (CID 140999517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).