4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one

C13H14F2N2O2 — CID 65366677

IUPAC4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CC(=O)c2ccc(F)cc2F)CCCN1
InChIInChI=1S/C13H14F2N2O2/c14-9-2-3-10(11(15)6-9)12(18)7-17-5-1-4-16-13(19)8-17/h2-3,6H,1,4-5,7-8H2,(H,16,19)
InChIKeyLZSUAJRGBRDLCS-UHFFFAOYSA-N
MW268.26 g/mol
LogP0.97
Rot. Bonds3

About 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one

4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one (PubChem CID 65366677) has the molecular formula C13H14F2N2O2 and a molecular weight of 268.26 g/mol. Its IUPAC name is 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
PubChem CID65366677
Molecular FormulaC13H14F2N2O2
Molecular Weight268.26 g/mol
Exact Mass268.10
IUPAC Name4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CC(=O)c2ccc(F)cc2F)CCCN1
InChIInChI=1S/C13H14F2N2O2/c14-9-2-3-10(11(15)6-9)12(18)7-17-5-1-4-16-13(19)8-17/h2-3,6H,1,4-5,7-8H2,(H,16,19)
InChIKeyLZSUAJRGBRDLCS-UHFFFAOYSA-N
XLogP0.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62036985
4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366237
1-(2,4-difluorophenyl)-2-piperidin-1-ylethanone
CID 43227135
4-[2-(3-fluorophenyl)-2-oxoethyl]piperazin-2-one
CID 60680435
1-(2,4-difluorophenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 81103557
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
4-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366624
2-(4-aminopiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62029010
1-(2,4-difluorophenyl)-2-(3-hydroxypyrrolidin-1-yl)ethanone
CID 62942450
1-(1,4-diazepan-1-yl)-4-(2,4-difluorophenyl)butane-1,4-dione;hydrochloride
CID 119417912
2-(4-tert-butylpiperidin-1-yl)-1-(2,4-difluorophenyl)ethanone
CID 62091099
1-(2,4-difluorophenyl)-2-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 62029233

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one (CID 65366677) is 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one is O=C1CN(CC(=O)c2ccc(F)cc2F)CCCN1.
What is the InChIKey of 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The InChIKey is LZSUAJRGBRDLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O2/c14-9-2-3-10(11(15)6-9)12(18)7-17-5-1-4-16-13(19)8-17/h2-3,6H,1,4-5,7-8H2,(H,16,19).
What are the key properties of 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one?
4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one has a molecular weight of 268.26 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).