[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate

C16H18BrFN2O4 — CID 55541390

IUPAC[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H18BrFN2O4/c1-10(15(22)20-7-5-19(6-8-20)11(2)21)24-16(23)13-4-3-12(17)9-14(13)18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyDMHSVYOLMAIUFA-UHFFFAOYSA-N
MW401.23 g/mol
LogP1.82
Rot. Bonds3

About [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate (PubChem CID 55541390) has the molecular formula C16H18BrFN2O4 and a molecular weight of 401.23 g/mol. Its IUPAC name is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
PubChem CID55541390
Molecular FormulaC16H18BrFN2O4
Molecular Weight401.23 g/mol
Exact Mass400.04
IUPAC Name[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
SMILESCC(=O)N1CCN(C(=O)C(C)OC(=O)c2ccc(Br)cc2F)CC1
InChIInChI=1S/C16H18BrFN2O4/c1-10(15(22)20-7-5-19(6-8-20)11(2)21)24-16(23)13-4-3-12(17)9-14(13)18/h3-4,9-10H,5-8H2,1-2H3
InChIKeyDMHSVYOLMAIUFA-UHFFFAOYSA-N
XLogP1.82
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 2,5-dichlorobenzoate
CID 55524833
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387928
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387980
[(2S)-1-morpholin-4-yl-1-oxopropan-2-yl] 2-amino-5-bromobenzoate
CID 40954545
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 46797050
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxypropan-1-one
CID 78841438
[(2R)-1-[[(1R,2S)-2-methylcyclohexyl]amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387994
(4-bromo-2-fluorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 43420911
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-bromo-2-fluorobenzoate
CID 9388036
[(2S)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate
CID 9387991
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 6-chloro-2-methylquinoline-3-carboxylate
CID 55540819
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664057

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?
The IUPAC name of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate (CID 55541390) is [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate.
What is the SMILES notation for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?
The canonical SMILES for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate is CC(=O)N1CCN(C(=O)C(C)OC(=O)c2ccc(Br)cc2F)CC1.
What is the InChIKey of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?
The InChIKey is DMHSVYOLMAIUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O4/c1-10(15(22)20-7-5-19(6-8-20)11(2)21)24-16(23)13-4-3-12(17)9-14(13)18/h3-4,9-10H,5-8H2,1-2H3.
What are the key properties of [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate?
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate has a molecular weight of 401.23 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 55541390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).