4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one

C14H17FN2O3 — CID 65366237

IUPAC4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESCOc1ccc(F)cc1C(=O)CN1CCCNC(=O)C1
InChIInChI=1S/C14H17FN2O3/c1-20-13-4-3-10(15)7-11(13)12(18)8-17-6-2-5-16-14(19)9-17/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,19)
InChIKeyHHOXKAWHWSKRBN-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.84
Rot. Bonds4

About 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one

4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one (PubChem CID 65366237) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one
PubChem CID65366237
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one
SMILESCOc1ccc(F)cc1C(=O)CN1CCCNC(=O)C1
InChIInChI=1S/C14H17FN2O3/c1-20-13-4-3-10(15)7-11(13)12(18)8-17-6-2-5-16-14(19)9-17/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,19)
InChIKeyHHOXKAWHWSKRBN-UHFFFAOYSA-N
XLogP0.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-(2,4-difluorophenyl)-2-oxoethyl]-1,4-diazepan-2-one
CID 65366677
4-[2-[1-(5-fluoro-2-methoxybenzoyl)piperidin-4-yl]-2-hydroxyethyl]-1,4-diazepan-2-one
CID 154816474
1-(5-fluoro-2-methoxyphenyl)-2-thiomorpholin-4-ylethanone
CID 62051168
1-(5-fluoro-2-methoxyphenyl)-2-(4-methylpiperidin-1-yl)ethanone
CID 43228143
2-(2,6-dimethylmorpholin-4-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 43227111
1-(4-fluoro-2-methoxyphenyl)-2-piperazin-1-ylethanone
CID 22355888
4-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl]piperazin-2-one
CID 60680385
1-(5-fluoro-2-methoxyphenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626411
1-(5-fluoro-2-methoxyphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethanone
CID 63207824
2-(4-ethoxypiperidin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 61216852
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 63609080
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579

Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one (CID 65366237) is 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one is COc1ccc(F)cc1C(=O)CN1CCCNC(=O)C1.
What is the InChIKey of 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one?
The InChIKey is HHOXKAWHWSKRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-20-13-4-3-10(15)7-11(13)12(18)8-17-6-2-5-16-14(19)9-17/h3-4,7H,2,5-6,8-9H2,1H3,(H,16,19).
What are the key properties of 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one?
4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one has a molecular weight of 280.30 g/mol, XLogP of 0.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65366237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).