1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione

C15H18BrFN2O2 — CID 64873353

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)C(C)N(Cc2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-3-4-13-15(21)19(9(2)14(20)18-13)8-10-7-11(16)5-6-12(10)17/h5-7,9,13H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyGHCADOMXDYQZML-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.60
Rot. Bonds4

About 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione

1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione (PubChem CID 64873353) has the molecular formula C15H18BrFN2O2 and a molecular weight of 357.22 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione
PubChem CID64873353
Molecular FormulaC15H18BrFN2O2
Molecular Weight357.22 g/mol
Exact Mass356.05
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione
SMILESCCCC1NC(=O)C(C)N(Cc2cc(Br)ccc2F)C1=O
InChIInChI=1S/C15H18BrFN2O2/c1-3-4-13-15(21)19(9(2)14(20)18-13)8-10-7-11(16)5-6-12(10)17/h5-7,9,13H,3-4,8H2,1-2H3,(H,18,20)
InChIKeyGHCADOMXDYQZML-UHFFFAOYSA-N
XLogP2.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione (CID 64873353) is 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione is CCCC1NC(=O)C(C)N(Cc2cc(Br)ccc2F)C1=O.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione?
The InChIKey is GHCADOMXDYQZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFN2O2/c1-3-4-13-15(21)19(9(2)14(20)18-13)8-10-7-11(16)5-6-12(10)17/h5-7,9,13H,3-4,8H2,1-2H3,(H,18,20).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione?
1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione has a molecular weight of 357.22 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-6-methyl-3-propylpiperazine-2,5-dione is sourced from PubChem (CID 64873353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).