3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione

C12H21FN2O2 — CID 80697036

IUPAC3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CC(C)N(CCF)C1=O
InChIInChI=1S/C12H21FN2O2/c1-4-12(5-2)11(17)15(7-6-13)9(3)8-10(16)14-12/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyWDWDJPNHEAHOTN-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.25
Rot. Bonds4

About 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione

3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione (PubChem CID 80697036) has the molecular formula C12H21FN2O2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione
PubChem CID80697036
Molecular FormulaC12H21FN2O2
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Name3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CC(C)N(CCF)C1=O
InChIInChI=1S/C12H21FN2O2/c1-4-12(5-2)11(17)15(7-6-13)9(3)8-10(16)14-12/h9H,4-8H2,1-3H3,(H,14,16)
InChIKeyWDWDJPNHEAHOTN-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-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

Related Compounds

1-Acetyl-7,7-dimethyl-1,4-diazepan-5-one
CID 165935249
2-[[(2S)-4-(azepan-1-yl)-4-oxobutan-2-yl]amino]-N-tert-butylacetamide
CID 97602186
3-amino-N,3-dimethyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 64678137
7-Methyl-3-propan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881767
3-Butan-2-yl-1-(2,2-difluoroethyl)-1,4-diazepane-2,5-dione
CID 64881782
3-Tert-butyl-1-(2,2-difluoroethyl)-7-methyl-1,4-diazepane-2,5-dione
CID 64881874
3-Butan-2-yl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64881976
10-(2,2-Difluoroethyl)-9-methyl-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 64882053
3-Tert-butyl-7-methyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64882066
1-(2,2-Difluoroethyl)-3-ethyl-3,7-dimethyl-1,4-diazepane-2,5-dione
CID 64882105
3-Ethyl-3,7-dimethyl-1-(2,2,2-trifluoroethyl)-1,4-diazepane-2,5-dione
CID 64882107
3-Ethyl-3,7-dimethyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64882112

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione (CID 80697036) is 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CC(C)N(CCF)C1=O.
What is the InChIKey of 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione?
The InChIKey is WDWDJPNHEAHOTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O2/c1-4-12(5-2)11(17)15(7-6-13)9(3)8-10(16)14-12/h9H,4-8H2,1-3H3,(H,14,16).
What are the key properties of 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione?
3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione has a molecular weight of 244.31 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(2-fluoroethyl)-7-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 80697036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).