(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one

C18H22BrFN2O2 — CID 9167688

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H22BrFN2O2/c19-15-4-5-17(20)14(12-15)3-6-18(23)22-9-7-21(8-10-22)13-16-2-1-11-24-16/h3-6,12,16H,1-2,7-11,13H2/b6-3+/t16-/m1/s1
InChIKeyORCRMGOCSUAHPM-WUTVXBCWSA-N
MW397.29 g/mol
LogP2.92
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 9167688) has the molecular formula C18H22BrFN2O2 and a molecular weight of 397.29 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID9167688
Molecular FormulaC18H22BrFN2O2
Molecular Weight397.29 g/mol
Exact Mass396.08
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1cc(Br)ccc1F)N1CCN(C[C@H]2CCCO2)CC1
InChIInChI=1S/C18H22BrFN2O2/c19-15-4-5-17(20)14(12-15)3-6-18(23)22-9-7-21(8-10-22)13-16-2-1-11-24-16/h3-6,12,16H,1-2,7-11,13H2/b6-3+/t16-/m1/s1
InChIKeyORCRMGOCSUAHPM-WUTVXBCWSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.29
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 55440994
(E)-3-(3,4-dichlorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 55337875
3-(5-bromo-2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]prop-2-en-1-one
CID 126790019
3-(5-bromo-2-fluorophenyl)-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 76941850
1-(3-aminopiperidin-1-yl)-3-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 126782973
3-(3,4-diethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 102603261
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]prop-2-en-1-one
CID 46399492
3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618251
4-bromo-2-[[4-(oxolan-2-ylmethyl)piperazin-1-yl]methyl]phenol
CID 46840100
3-(2-chloroimidazo[1,2-a]pyridin-3-yl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 75618256
(2,6-difluorophenyl)-[4-[[(2R)-oxan-2-yl]methyl]piperazin-1-yl]methanone
CID 95258451
2-(4-fluorophenyl)-1-[4-(oxolan-2-ylmethyl)piperazin-1-yl]ethanone
CID 113073470

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one (CID 9167688) is (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(Br)ccc1F)N1CCN(C[C@H]2CCCO2)CC1.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is ORCRMGOCSUAHPM-WUTVXBCWSA-N. The full InChI is InChI=1S/C18H22BrFN2O2/c19-15-4-5-17(20)14(12-15)3-6-18(23)22-9-7-21(8-10-22)13-16-2-1-11-24-16/h3-6,12,16H,1-2,7-11,13H2/b6-3+/t16-/m1/s1.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 397.29 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-1-[4-[[(2R)-oxolan-2-yl]methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 9167688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).