2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one

C19H22BrFN2O3 — CID 139572842

IUPAC2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one
SMILESCCc1cc(=O)c(O)c(CN2CCN(Cc3ccc(Br)cc3F)CC2)o1
InChIInChI=1S/C19H22BrFN2O3/c1-2-15-10-17(24)19(25)18(26-15)12-23-7-5-22(6-8-23)11-13-3-4-14(20)9-16(13)21/h3-4,9-10,25H,2,5-8,11-12H2,1H3
InChIKeyKCORPSSNNTTWEK-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.13
Rot. Bonds5

About 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one

2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one (PubChem CID 139572842) has the molecular formula C19H22BrFN2O3 and a molecular weight of 425.30 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one
PubChem CID139572842
Molecular FormulaC19H22BrFN2O3
Molecular Weight425.30 g/mol
Exact Mass424.08
IUPAC Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one
SMILESCCc1cc(=O)c(O)c(CN2CCN(Cc3ccc(Br)cc3F)CC2)o1
InChIInChI=1S/C19H22BrFN2O3/c1-2-15-10-17(24)19(25)18(26-15)12-23-7-5-22(6-8-23)11-13-3-4-14(20)9-16(13)21/h3-4,9-10,25H,2,5-8,11-12H2,1H3
InChIKeyKCORPSSNNTTWEK-UHFFFAOYSA-N
XLogP3.13
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one with MolForge

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Related Compounds

6-Chloromethyl-2-[4-(4-fluorobenzyl)piperazin-1-ylmethyl]-3-hydroxy-4H-pyran-4-one
CID 46933337
2-[(4-Benzylpiperazin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
CID 11738538
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 171349870
2-[[4-[(4-Bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 171356226
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-methylpyran-4-one
CID 139559978
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 139560376
2-[[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139560761
2-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 139561571
2-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-(chloromethyl)-3-hydroxypyran-4-one
CID 139570550
2-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
CID 139572831
2-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
CID 139572886
2-[[2-[(4-Bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
CID 139572905

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one?
The IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one (CID 139572842) is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one is CCc1cc(=O)c(O)c(CN2CCN(Cc3ccc(Br)cc3F)CC2)o1.
What is the InChIKey of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one?
The InChIKey is KCORPSSNNTTWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrFN2O3/c1-2-15-10-17(24)19(25)18(26-15)12-23-7-5-22(6-8-23)11-13-3-4-14(20)9-16(13)21/h3-4,9-10,25H,2,5-8,11-12H2,1H3.
What are the key properties of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one?
2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one has a molecular weight of 425.30 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethyl-3-hydroxypyran-4-one is sourced from PubChem (CID 139572842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).