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

C13H14ClFN2O2 — CID 107370895

IUPAC1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C13H14ClFN2O2/c1-2-11-13(19)17(4-3-12(18)16-11)10-6-8(14)5-9(15)7-10/h5-7,11H,2-4H2,1H3,(H,16,18)
InChIKeySNNQYLYJYFYEFY-UHFFFAOYSA-N
MW284.72 g/mol
LogP2.11
Rot. Bonds2

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

1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione (PubChem CID 107370895) has the molecular formula C13H14ClFN2O2 and a molecular weight of 284.72 g/mol. Its IUPAC name is 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
PubChem CID107370895
Molecular FormulaC13H14ClFN2O2
Molecular Weight284.72 g/mol
Exact Mass284.07
IUPAC Name1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2cc(F)cc(Cl)c2)C1=O
InChIInChI=1S/C13H14ClFN2O2/c1-2-11-13(19)17(4-3-12(18)16-11)10-6-8(14)5-9(15)7-10/h5-7,11H,2-4H2,1H3,(H,16,18)
InChIKeySNNQYLYJYFYEFY-UHFFFAOYSA-N
XLogP2.11
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.72
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione (CID 107370895) is 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(c2cc(F)cc(Cl)c2)C1=O.
What is the InChIKey of 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
The InChIKey is SNNQYLYJYFYEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O2/c1-2-11-13(19)17(4-3-12(18)16-11)10-6-8(14)5-9(15)7-10/h5-7,11H,2-4H2,1H3,(H,16,18).
What are the key properties of 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione?
1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione has a molecular weight of 284.72 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 107370895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).