1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione

C14H13F2NO3 — CID 62023044

IUPAC1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
SMILESO=C(CN1C(=O)CCCCC1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c15-10-6-5-9(7-11(10)16)12(18)8-17-13(19)3-1-2-4-14(17)20/h5-7H,1-4,8H2
InChIKeyAPNFZJORUJXXJN-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.08
Rot. Bonds3

About 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione

1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione (PubChem CID 62023044) has the molecular formula C14H13F2NO3 and a molecular weight of 281.26 g/mol. Its IUPAC name is 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione.

Molecular Properties

Compound Name1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
PubChem CID62023044
Molecular FormulaC14H13F2NO3
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione
SMILESO=C(CN1C(=O)CCCCC1=O)c1ccc(F)c(F)c1
InChIInChI=1S/C14H13F2NO3/c15-10-6-5-9(7-11(10)16)12(18)8-17-13(19)3-1-2-4-14(17)20/h5-7H,1-4,8H2
InChIKeyAPNFZJORUJXXJN-UHFFFAOYSA-N
XLogP2.08
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione?
The IUPAC name of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione (CID 62023044) is 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione.
What is the SMILES notation for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione?
The canonical SMILES for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione is O=C(CN1C(=O)CCCCC1=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione?
The InChIKey is APNFZJORUJXXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F2NO3/c15-10-6-5-9(7-11(10)16)12(18)8-17-13(19)3-1-2-4-14(17)20/h5-7H,1-4,8H2.
What are the key properties of 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione?
1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione has a molecular weight of 281.26 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-difluorophenyl)-2-oxoethyl]azepane-2,7-dione is sourced from PubChem (CID 62023044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).