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

C14H16F2N2O2 — CID 64963934

IUPAC1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2cccc(F)c2F)C1=O
InChIInChI=1S/C14H16F2N2O2/c1-3-14(2)13(20)18(8-7-11(19)17-14)10-6-4-5-9(15)12(10)16/h4-6H,3,7-8H2,1-2H3,(H,17,19)
InChIKeyWMGMZTRKKMEYQE-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.99
Rot. Bonds2

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

1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (PubChem CID 64963934) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
PubChem CID64963934
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(C)NC(=O)CCN(c2cccc(F)c2F)C1=O
InChIInChI=1S/C14H16F2N2O2/c1-3-14(2)13(20)18(8-7-11(19)17-14)10-6-4-5-9(15)12(10)16/h4-6H,3,7-8H2,1-2H3,(H,17,19)
InChIKeyWMGMZTRKKMEYQE-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione (CID 64963934) is 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is CCC1(C)NC(=O)CCN(c2cccc(F)c2F)C1=O.
What is the InChIKey of 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
The InChIKey is WMGMZTRKKMEYQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-3-14(2)13(20)18(8-7-11(19)17-14)10-6-4-5-9(15)12(10)16/h4-6H,3,7-8H2,1-2H3,(H,17,19).
What are the key properties of 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione?
1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione has a molecular weight of 282.29 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64963934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).