1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione

C13H13ClF2N2O2 — CID 83082896

IUPAC1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2c(F)cc(F)cc2Cl)C1=O
InChIInChI=1S/C13H13ClF2N2O2/c1-2-10-13(20)18(4-3-11(19)17-10)12-8(14)5-7(15)6-9(12)16/h5-6,10H,2-4H2,1H3,(H,17,19)
InChIKeyITHMMRMJEWTRBV-UHFFFAOYSA-N
MW302.71 g/mol
LogP2.25
Rot. Bonds2

About 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione

1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione (PubChem CID 83082896) has the molecular formula C13H13ClF2N2O2 and a molecular weight of 302.71 g/mol. Its IUPAC name is 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
PubChem CID83082896
Molecular FormulaC13H13ClF2N2O2
Molecular Weight302.71 g/mol
Exact Mass302.06
IUPAC Name1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2c(F)cc(F)cc2Cl)C1=O
InChIInChI=1S/C13H13ClF2N2O2/c1-2-10-13(20)18(4-3-11(19)17-10)12-8(14)5-7(15)6-9(12)16/h5-6,10H,2-4H2,1H3,(H,17,19)
InChIKeyITHMMRMJEWTRBV-UHFFFAOYSA-N
XLogP2.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-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-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione (CID 83082896) is 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(c2c(F)cc(F)cc2Cl)C1=O.
What is the InChIKey of 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The InChIKey is ITHMMRMJEWTRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2N2O2/c1-2-10-13(20)18(4-3-11(19)17-10)12-8(14)5-7(15)6-9(12)16/h5-6,10H,2-4H2,1H3,(H,17,19).
What are the key properties of 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione has a molecular weight of 302.71 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 83082896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).