4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one

C14H16BrFN2O2 — CID 86788493

IUPAC4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)CCc1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFN2O2/c1-9-14(20)17-6-7-18(9)13(19)5-2-10-8-11(16)3-4-12(10)15/h3-4,8-9H,2,5-7H2,1H3,(H,17,20)
InChIKeyFDEOZJNOALMHMF-UHFFFAOYSA-N
MW343.20 g/mol
LogP1.87
Rot. Bonds3

About 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one

4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one (PubChem CID 86788493) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one
PubChem CID86788493
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one
SMILESCC1C(=O)NCCN1C(=O)CCc1cc(F)ccc1Br
InChIInChI=1S/C14H16BrFN2O2/c1-9-14(20)17-6-7-18(9)13(19)5-2-10-8-11(16)3-4-12(10)15/h3-4,8-9H,2,5-7H2,1H3,(H,17,20)
InChIKeyFDEOZJNOALMHMF-UHFFFAOYSA-N
XLogP1.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-4-[3-(2,5-difluorophenyl)propanoyl]-3-propan-2-ylpiperazin-2-one
CID 95324238
4-[3-(2-methyl-3-oxopiperazin-1-yl)-3-oxopropyl]benzoic acid
CID 119183130
(2R)-1-[3-(2-bromo-5-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 120537338
3-(2,5-difluorophenyl)-1-(2,3-dimethylpiperazin-1-yl)propan-1-one;hydrochloride
CID 120569523
4-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-3-methylpiperazin-2-one
CID 63078512
4-[3-(2-aminophenoxy)propanoyl]-3-methylpiperazin-2-one
CID 63595747
3-methyl-4-[3-[5-(2-methylcyclopropyl)furan-2-yl]propanoyl]piperazin-2-one
CID 63089357
4-[2-(2-hydroxyphenoxy)acetyl]-3-methylpiperazin-2-one
CID 63606388
4-[2-(4-fluorophenoxy)propanoyl]-3-methylpiperazin-2-one
CID 63373720
3-methyl-4-(2-phenoxyacetyl)piperazin-2-one
CID 63079192
2-[2-(2-methyl-3-oxopiperazin-1-yl)-2-oxoethyl]sulfanylacetic acid
CID 104569931
3-methyl-4-[3-(propan-2-ylamino)propanoyl]piperazin-2-one
CID 63607417

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one?
The IUPAC name of 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one (CID 86788493) is 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one.
What is the SMILES notation for 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one?
The canonical SMILES for 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one is CC1C(=O)NCCN1C(=O)CCc1cc(F)ccc1Br.
What is the InChIKey of 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one?
The InChIKey is FDEOZJNOALMHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c1-9-14(20)17-6-7-18(9)13(19)5-2-10-8-11(16)3-4-12(10)15/h3-4,8-9H,2,5-7H2,1H3,(H,17,20).
What are the key properties of 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one?
4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one has a molecular weight of 343.20 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-bromo-5-fluorophenyl)propanoyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 86788493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).