3-amino-3-benzoylazepan-2-one

C13H16N2O2 — CID 141154241

IUPAC3-amino-3-benzoylazepan-2-one
SMILESNC1(C(=O)c2ccccc2)CCCCNC1=O
InChIInChI=1S/C13H16N2O2/c14-13(8-4-5-9-15-12(13)17)11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,14H2,(H,15,17)
InChIKeyBCTNSXLLHFCUSL-UHFFFAOYSA-N
MW232.28 g/mol
LogP0.87
Rot. Bonds2

About 3-amino-3-benzoylazepan-2-one

3-amino-3-benzoylazepan-2-one (PubChem CID 141154241) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 3-amino-3-benzoylazepan-2-one.

Molecular Properties

Compound Name3-amino-3-benzoylazepan-2-one
PubChem CID141154241
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name3-amino-3-benzoylazepan-2-one
SMILESNC1(C(=O)c2ccccc2)CCCCNC1=O
InChIInChI=1S/C13H16N2O2/c14-13(8-4-5-9-15-12(13)17)11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,14H2,(H,15,17)
InChIKeyBCTNSXLLHFCUSL-UHFFFAOYSA-N
XLogP0.87
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 50.87
H-Bond Donors ≤ 52
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-amino-3-benzoylazepan-2-one?
The IUPAC name of 3-amino-3-benzoylazepan-2-one (CID 141154241) is 3-amino-3-benzoylazepan-2-one.
What is the SMILES notation for 3-amino-3-benzoylazepan-2-one?
The canonical SMILES for 3-amino-3-benzoylazepan-2-one is NC1(C(=O)c2ccccc2)CCCCNC1=O.
What is the InChIKey of 3-amino-3-benzoylazepan-2-one?
The InChIKey is BCTNSXLLHFCUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c14-13(8-4-5-9-15-12(13)17)11(16)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,14H2,(H,15,17).
What are the key properties of 3-amino-3-benzoylazepan-2-one?
3-amino-3-benzoylazepan-2-one has a molecular weight of 232.28 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-benzoylazepan-2-one is sourced from PubChem (CID 141154241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).