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

C23H29BrFN3O3 — CID 139572831

IUPAC2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O
InChIInChI=1S/C23H29BrFN3O3/c24-18-5-4-17(20(25)12-18)14-27-8-10-28(11-9-27)16-22-23(30)21(29)13-19(31-22)15-26-6-2-1-3-7-26/h4-5,12-13,30H,1-3,6-11,14-16H2
InChIKeyWOBGEKURRDXYLZ-UHFFFAOYSA-N
MW494.41 g/mol
LogP3.55
Rot. Bonds6

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

2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one (PubChem CID 139572831) has the molecular formula C23H29BrFN3O3 and a molecular weight of 494.41 g/mol. Its IUPAC name is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
PubChem CID139572831
Molecular FormulaC23H29BrFN3O3
Molecular Weight494.41 g/mol
Exact Mass493.14
IUPAC Name2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCCCC2)oc(CN2CCN(Cc3ccc(Br)cc3F)CC2)c1O
InChIInChI=1S/C23H29BrFN3O3/c24-18-5-4-17(20(25)12-18)14-27-8-10-28(11-9-27)16-22-23(30)21(29)13-19(31-22)15-26-6-2-1-3-7-26/h4-5,12-13,30H,1-3,6-11,14-16H2
InChIKeyWOBGEKURRDXYLZ-UHFFFAOYSA-N
XLogP3.55
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one (CID 139572831) is 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one is O=c1cc(CN2CCCCC2)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-(piperidin-1-ylmethyl)pyran-4-one?
The InChIKey is WOBGEKURRDXYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrFN3O3/c24-18-5-4-17(20(25)12-18)14-27-8-10-28(11-9-27)16-22-23(30)21(29)13-19(31-22)15-26-6-2-1-3-7-26/h4-5,12-13,30H,1-3,6-11,14-16H2.
What are the key properties of 2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one?
2-[[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one has a molecular weight of 494.41 g/mol, XLogP of 3.55, 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-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(piperidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 139572831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).