3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one

C15H20F2N2O2 — CID 22293239

IUPAC3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
SMILESCOCCN1CC(c2cccc(F)c2F)CCC(N)C1=O
InChIInChI=1S/C15H20F2N2O2/c1-21-8-7-19-9-10(5-6-13(18)15(19)20)11-3-2-4-12(16)14(11)17/h2-4,10,13H,5-9,18H2,1H3
InChIKeyADVKQNAXOGQILA-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.64
Rot. Bonds4

About 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one

3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one (PubChem CID 22293239) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one.

Molecular Properties

Compound Name3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
PubChem CID22293239
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
SMILESCOCCN1CC(c2cccc(F)c2F)CCC(N)C1=O
InChIInChI=1S/C15H20F2N2O2/c1-21-8-7-19-9-10(5-6-13(18)15(19)20)11-3-2-4-12(16)14(11)17/h2-4,10,13H,5-9,18H2,1H3
InChIKeyADVKQNAXOGQILA-UHFFFAOYSA-N
XLogP1.64
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one?
The IUPAC name of 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one (CID 22293239) is 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one.
What is the SMILES notation for 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one?
The canonical SMILES for 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one is COCCN1CC(c2cccc(F)c2F)CCC(N)C1=O.
What is the InChIKey of 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one?
The InChIKey is ADVKQNAXOGQILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-21-8-7-19-9-10(5-6-13(18)15(19)20)11-3-2-4-12(16)14(11)17/h2-4,10,13H,5-9,18H2,1H3.
What are the key properties of 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one?
3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one has a molecular weight of 298.33 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one is sourced from PubChem (CID 22293239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).