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

C14H17FN2O2 — CID 102889587

IUPAC4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C14H17FN2O2/c1-16-7-2-8-17(10-14(16)19)9-13(18)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyUJFLKKAUFWFPHI-UHFFFAOYSA-N
MW264.30 g/mol
LogP1.17
Rot. Bonds3

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

4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one (PubChem CID 102889587) has the molecular formula C14H17FN2O2 and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
PubChem CID102889587
Molecular FormulaC14H17FN2O2
Molecular Weight264.30 g/mol
Exact Mass264.13
IUPAC Name4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
SMILESCN1CCCN(CC(=O)c2ccc(F)cc2)CC1=O
InChIInChI=1S/C14H17FN2O2/c1-16-7-2-8-17(10-14(16)19)9-13(18)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3
InChIKeyUJFLKKAUFWFPHI-UHFFFAOYSA-N
XLogP1.17
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-ethoxyphenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889619
4-[2-(2,5-difluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one
CID 102889579
1-(4-fluorophenyl)-2-pyrrolidin-1-ylethanone;hydrochloride
CID 13302047
1-(4-fluorophenyl)-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 107223613
1-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 3461738
2-(4-methyl-3-oxo-1,4-diazepan-1-yl)acetic acid
CID 102889426
1-methyl-4-[2-oxo-2-(2,4,5-trimethylphenyl)ethyl]-1,4-diazepan-2-one
CID 102889618
4-[2-(3,4-dichlorophenyl)-2-oxoethyl]-1-methylpiperazin-2-one
CID 64693041
1-(4-fluorophenyl)-2-piperazin-1-ylethanone
CID 16769083
2-(1,1-dioxo-1,4-thiazinan-4-yl)-1-(4-fluorophenyl)ethanone
CID 43797022
2-[4-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 110358942
1-(4-fluorophenyl)-2-[3-(methoxymethyl)piperidin-1-yl]ethanone
CID 106587715

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one (CID 102889587) is 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one is CN1CCCN(CC(=O)c2ccc(F)cc2)CC1=O.
What is the InChIKey of 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
The InChIKey is UJFLKKAUFWFPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O2/c1-16-7-2-8-17(10-14(16)19)9-13(18)11-3-5-12(15)6-4-11/h3-6H,2,7-10H2,1H3.
What are the key properties of 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one?
4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one has a molecular weight of 264.30 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-2-oxoethyl]-1-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 102889587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).