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

C22H27BrFN3O4 — CID 139572886

IUPAC2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O
InChIInChI=1S/C22H27BrFN3O4/c23-17-2-1-16(19(24)11-17)13-25-3-5-26(6-4-25)15-21-22(29)20(28)12-18(31-21)14-27-7-9-30-10-8-27/h1-2,11-12,29H,3-10,13-15H2
InChIKeyFQDSWBHFWMTXJK-UHFFFAOYSA-N
MW496.38 g/mol
LogP2.40
Rot. Bonds6

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

2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one (PubChem CID 139572886) has the molecular formula C22H27BrFN3O4 and a molecular weight of 496.38 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
PubChem CID139572886
Molecular FormulaC22H27BrFN3O4
Molecular Weight496.38 g/mol
Exact Mass495.12
IUPAC Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O
InChIInChI=1S/C22H27BrFN3O4/c23-17-2-1-16(19(24)11-17)13-25-3-5-26(6-4-25)15-21-22(29)20(28)12-18(31-21)14-27-7-9-30-10-8-27/h1-2,11-12,29H,3-10,13-15H2
InChIKeyFQDSWBHFWMTXJK-UHFFFAOYSA-N
XLogP2.40
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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
3-Hydroxy-6-(morpholin-4-ylmethyl)-2-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]pyran-4-one
CID 139559645
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-(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]-6-ethyl-3-hydroxypyran-4-one
CID 139572842
2-[[2-[(4-Bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
CID 139572905
2-[[(5-Bromo-2-fluorophenyl)methyl-(2-hydroxyethyl)amino]methyl]-5-hydroxypyran-4-one
CID 60332187
3-Hydroxy-2-[[4-[(4-methylphenyl)methyl]piperazin-1-yl]methyl]-6-(morpholin-4-ylmethyl)pyran-4-one
CID 139572898

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one (CID 139572886) is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one is O=c1cc(CN2CCOCC2)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O.
What is the InChIKey of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The InChIKey is FQDSWBHFWMTXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrFN3O4/c23-17-2-1-16(19(24)11-17)13-25-3-5-26(6-4-25)15-21-22(29)20(28)12-18(31-21)14-27-7-9-30-10-8-27/h1-2,11-12,29H,3-10,13-15H2.
What are the key properties of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one has a molecular weight of 496.38 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one is sourced from PubChem (CID 139572886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).