1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione

C13H15FN2O2 — CID 80697164

IUPAC1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CCF)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C13H15FN2O2/c14-7-9-16-8-6-11(17)15-12(13(16)18)10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,15,17)
InChIKeyDIYWNOIHSYXUCU-UHFFFAOYSA-N
MW250.27 g/mol
LogP1.05
Rot. Bonds3

About 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione

1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione (PubChem CID 80697164) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione
PubChem CID80697164
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione
SMILESO=C1CCN(CCF)C(=O)C(c2ccccc2)N1
InChIInChI=1S/C13H15FN2O2/c14-7-9-16-8-6-11(17)15-12(13(16)18)10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,15,17)
InChIKeyDIYWNOIHSYXUCU-UHFFFAOYSA-N
XLogP1.05
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione (CID 80697164) is 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione is O=C1CCN(CCF)C(=O)C(c2ccccc2)N1.
What is the InChIKey of 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione?
The InChIKey is DIYWNOIHSYXUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-7-9-16-8-6-11(17)15-12(13(16)18)10-4-2-1-3-5-10/h1-5,12H,6-9H2,(H,15,17).
What are the key properties of 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione?
1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione has a molecular weight of 250.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-phenyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 80697164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).