4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one

C14H16F2N2O2 — CID 102889579

IUPAC4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(=O)c2cc(F)ccc2F)CC1=O
InChIInChI=1S/C14H16F2N2O2/c1-17-5-2-6-18(9-14(17)20)8-13(19)11-7-10(15)3-4-12(11)16/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyOVBGFZFHSQQBQL-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.31
Rot. Bonds3

About 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one

4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889579) has the molecular formula C14H16F2N2O2 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889579
Molecular FormulaC14H16F2N2O2
Molecular Weight282.29 g/mol
Exact Mass282.12
IUPAC Name4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(=O)c2cc(F)ccc2F)CC1=O
InChIInChI=1S/C14H16F2N2O2/c1-17-5-2-6-18(9-14(17)20)8-13(19)11-7-10(15)3-4-12(11)16/h3-4,7H,2,5-6,8-9H2,1H3
InChIKeyOVBGFZFHSQQBQL-UHFFFAOYSA-N
XLogP1.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889587
1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
CID 102889618
1-(2,5-difluorophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 62206765
1-(2,5-difluorophenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43219785
1-(2,5-difluorophenyl)-2-thiomorpholin-4-ylethanone
CID 62053520
1-(2,5-difluorophenyl)-2-morpholin-4-ylethanone
CID 43219461
2-fluoro-4-[(4-methyl-3-oxo-1,4-diazepan-1-yl)methyl]benzoic acid
CID 106699434
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366677
4-[2-(2,5-difluorophenyl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 82123258
2-(4-aminopiperidin-1-yl)-1-(2,5-difluorophenyl)ethanone
CID 62029769
4-(5-fluoro-2-hydroxybenzoyl)-1-methyl-1,4-diazepan-2-one
CID 102889204

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one (CID 102889579) is 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(CC(=O)c2cc(F)ccc2F)CC1=O.
What is the InChIKey of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is OVBGFZFHSQQBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O2/c1-17-5-2-6-18(9-14(17)20)8-13(19)11-7-10(15)3-4-12(11)16/h3-4,7H,2,5-6,8-9H2,1H3.
What are the key properties of 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 282.29 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).