3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione

C14H17FN2O3 — CID 114840984

IUPAC3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2ccc(F)c(OC)c2)C1=O
InChIInChI=1S/C14H17FN2O3/c1-3-11-14(19)17(7-6-13(18)16-11)9-4-5-10(15)12(8-9)20-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyULBXHSXYBZJUCD-UHFFFAOYSA-N
MW280.30 g/mol
LogP1.47
Rot. Bonds3

About 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione

3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione (PubChem CID 114840984) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione
PubChem CID114840984
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione
SMILESCCC1NC(=O)CCN(c2ccc(F)c(OC)c2)C1=O
InChIInChI=1S/C14H17FN2O3/c1-3-11-14(19)17(7-6-13(18)16-11)9-4-5-10(15)12(8-9)20-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyULBXHSXYBZJUCD-UHFFFAOYSA-N
XLogP1.47
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,5-dimethoxyphenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 64956840
1-(3-chloro-5-fluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 107370895
1-(3,4-difluorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64957836
3,6-diethyl-1-(4-fluoro-3-methoxyphenyl)piperazine-2,5-dione
CID 114840985
3-butan-2-yl-1-(4-fluoro-3-methoxyphenyl)piperazine-2,5-dione
CID 114840990
1-(1-benzothiophen-5-yl)-3-ethyl-1,4-diazepane-2,5-dione
CID 65450506
3-ethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane-2,5-dione
CID 64959856
3-ethyl-1-quinolin-6-yl-1,4-diazepane-2,5-dione
CID 64969768
3-ethyl-1-(3-fluoro-4-methylphenyl)piperazine-2,5-dione
CID 64958384
3-ethyl-1-(4-fluoro-2-methoxyphenyl)piperazine-2,5-dione
CID 64966592
1-(2-chloro-4,6-difluorophenyl)-3-ethyl-1,4-diazepane-2,5-dione
CID 83082896
1-(4-chlorophenyl)-3-(2-methylpropyl)-1,4-diazepane-2,5-dione
CID 64961189

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione (CID 114840984) is 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione is CCC1NC(=O)CCN(c2ccc(F)c(OC)c2)C1=O.
What is the InChIKey of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione?
The InChIKey is ULBXHSXYBZJUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-3-11-14(19)17(7-6-13(18)16-11)9-4-5-10(15)12(8-9)20-2/h4-5,8,11H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione?
3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione has a molecular weight of 280.30 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(4-fluoro-3-methoxyphenyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 114840984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).