[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid

C21H22BrFN2O6 — CID 17366463

IUPAC[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20BrFN2O2.C2H2O4/c1-25-18-6-5-16(20)11-15(18)13-22-7-9-23(10-8-22)19(24)14-3-2-4-17(21)12-14;3-1(4)2(5)6/h2-6,11-12H,7-10,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyLZYULJLUMCXURR-UHFFFAOYSA-N
MW497.32 g/mol
LogP2.71
Rot. Bonds4

About [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid

[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (PubChem CID 17366463) has the molecular formula C21H22BrFN2O6 and a molecular weight of 497.32 g/mol. Its IUPAC name is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.

Molecular Properties

Compound Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
PubChem CID17366463
Molecular FormulaC21H22BrFN2O6
Molecular Weight497.32 g/mol
Exact Mass496.06
IUPAC Name[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C19H20BrFN2O2.C2H2O4/c1-25-18-6-5-16(20)11-15(18)13-22-7-9-23(10-8-22)19(24)14-3-2-4-17(21)12-14;3-1(4)2(5)6/h2-6,11-12H,7-10,13H2,1H3;(H,3,4)(H,5,6)
InChIKeyLZYULJLUMCXURR-UHFFFAOYSA-N
XLogP2.71
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The IUPAC name of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid (CID 17366463) is [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid.
What is the SMILES notation for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The canonical SMILES for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is COc1ccc(Br)cc1CN1CCN(C(=O)c2cccc(F)c2)CC1.O=C(O)C(=O)O.
What is the InChIKey of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
The InChIKey is LZYULJLUMCXURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2.C2H2O4/c1-25-18-6-5-16(20)11-15(18)13-22-7-9-23(10-8-22)19(24)14-3-2-4-17(21)12-14;3-1(4)2(5)6/h2-6,11-12H,7-10,13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid?
[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid has a molecular weight of 497.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]-(3-fluorophenyl)methanone;oxalic acid is sourced from PubChem (CID 17366463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).