2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one

C22H27BrFN3O3 — CID 171349870

IUPAC2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(Br)c(F)c3)CC2)c1O
InChIInChI=1S/C22H27BrFN3O3/c23-18-4-3-16(11-19(18)24)13-26-7-9-27(10-8-26)15-21-22(29)20(28)12-17(30-21)14-25-5-1-2-6-25/h3-4,11-12,29H,1-2,5-10,13-15H2
InChIKeyXFALGJBVEXYLTR-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.16
Rot. Bonds6

About 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one

2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one (PubChem CID 171349870) has the molecular formula C22H27BrFN3O3 and a molecular weight of 480.38 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
PubChem CID171349870
Molecular FormulaC22H27BrFN3O3
Molecular Weight480.38 g/mol
Exact Mass479.12
IUPAC Name2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(Br)c(F)c3)CC2)c1O
InChIInChI=1S/C22H27BrFN3O3/c23-18-4-3-16(11-19(18)24)13-26-7-9-27(10-8-26)15-21-22(29)20(28)12-17(30-21)14-25-5-1-2-6-25/h3-4,11-12,29H,1-2,5-10,13-15H2
InChIKeyXFALGJBVEXYLTR-UHFFFAOYSA-N
XLogP3.16
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-Hydroxy-6-(pyrrolidin-1-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 139562117
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]-6-ethyl-3-hydroxypyran-4-one
CID 139572842
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
3-Hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(pyrrolidin-1-ylmethyl)pyran-4-one
CID 139572830

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one (CID 171349870) is 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one is O=c1cc(CN2CCCC2)oc(CN2CCN(Cc3ccc(Br)c(F)c3)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
The InChIKey is XFALGJBVEXYLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN3O3/c23-18-4-3-16(11-19(18)24)13-26-7-9-27(10-8-26)15-21-22(29)20(28)12-17(30-21)14-25-5-1-2-6-25/h3-4,11-12,29H,1-2,5-10,13-15H2.
What are the key properties of 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one?
2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one has a molecular weight of 480.38 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-3-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(pyrrolidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 171349870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).