2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one

C20H25BrFN3O4 — CID 139572905

IUPAC2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CNCCNCc2ccc(Br)cc2F)c1O
InChIInChI=1S/C20H25BrFN3O4/c21-15-2-1-14(17(22)9-15)11-23-3-4-24-12-19-20(27)18(26)10-16(29-19)13-25-5-7-28-8-6-25/h1-2,9-10,23-24,27H,3-8,11-13H2
InChIKeyGRJVMFHTOZQARX-UHFFFAOYSA-N
MW470.34 g/mol
LogP1.96
Rot. Bonds9

About 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one

2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one (PubChem CID 139572905) has the molecular formula C20H25BrFN3O4 and a molecular weight of 470.34 g/mol. Its IUPAC name is 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
PubChem CID139572905
Molecular FormulaC20H25BrFN3O4
Molecular Weight470.34 g/mol
Exact Mass469.10
IUPAC Name2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
SMILESO=c1cc(CN2CCOCC2)oc(CNCCNCc2ccc(Br)cc2F)c1O
InChIInChI=1S/C20H25BrFN3O4/c21-15-2-1-14(17(22)9-15)11-23-3-4-24-12-19-20(27)18(26)10-16(29-19)13-25-5-7-28-8-6-25/h1-2,9-10,23-24,27H,3-8,11-13H2
InChIKeyGRJVMFHTOZQARX-UHFFFAOYSA-N
XLogP1.96
TPSA86.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.34
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
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-[[4-[(4-Bromo-2-fluorophenyl)methyl]piperazin-1-yl]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one
CID 139572886
N-[(4-bromo-2-fluorophenyl)methyl]-2-morpholin-4-ylethanamine
CID 43242801
N-[(4-bromo-3-fluorophenyl)methyl]-2-morpholin-4-ylethanamine
CID 81002055

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The IUPAC name of 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one (CID 139572905) is 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The canonical SMILES for 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one is O=c1cc(CN2CCOCC2)oc(CNCCNCc2ccc(Br)cc2F)c1O.
What is the InChIKey of 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
The InChIKey is GRJVMFHTOZQARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrFN3O4/c21-15-2-1-14(17(22)9-15)11-23-3-4-24-12-19-20(27)18(26)10-16(29-19)13-25-5-7-28-8-6-25/h1-2,9-10,23-24,27H,3-8,11-13H2.
What are the key properties of 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one?
2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one has a molecular weight of 470.34 g/mol, XLogP of 1.96, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-bromo-2-fluorophenyl)methylamino]ethylamino]methyl]-3-hydroxy-6-(morpholin-4-ylmethyl)pyran-4-one is sourced from PubChem (CID 139572905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).