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

C15H19FN2O3 — CID 64960746

IUPAC3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccc(OC)c(F)c2)C1=O
InChIInChI=1S/C15H19FN2O3/c1-4-15(2)14(20)18(8-7-13(19)17-15)10-5-6-12(21-3)11(16)9-10/h5-6,9H,4,7-8H2,1-3H3,(H,17,19)
InChIKeyCSOQXTREEIFBFK-UHFFFAOYSA-N
MW294.33 g/mol
LogP1.86
Rot. Bonds3

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

3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64960746) has the molecular formula C15H19FN2O3 and a molecular weight of 294.33 g/mol. Its IUPAC name is 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64960746
Molecular FormulaC15H19FN2O3
Molecular Weight294.33 g/mol
Exact Mass294.14
IUPAC Name3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2ccc(OC)c(F)c2)C1=O
InChIInChI=1S/C15H19FN2O3/c1-4-15(2)14(20)18(8-7-13(19)17-15)10-5-6-12(21-3)11(16)9-10/h5-6,9H,4,7-8H2,1-3H3,(H,17,19)
InChIKeyCSOQXTREEIFBFK-UHFFFAOYSA-N
XLogP1.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione (CID 64960746) is 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(c2ccc(OC)c(F)c2)C1=O.
What is the InChIKey of 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is CSOQXTREEIFBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3/c1-4-15(2)14(20)18(8-7-13(19)17-15)10-5-6-12(21-3)11(16)9-10/h5-6,9H,4,7-8H2,1-3H3,(H,17,19).
What are the key properties of 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione?
3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 294.33 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64960746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).