6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one

C25H25FN4O2 — CID 23094130

IUPAC6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
SMILESCN1CCN(Cc2cc(-c3ccc4occc4c3)nn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C25H25FN4O2/c1-28-9-11-29(12-10-28)17-21-15-23(19-4-7-24-20(14-19)8-13-32-24)27-30(25(21)31)16-18-2-5-22(26)6-3-18/h2-8,13-15H,9-12,16-17H2,1H3
InChIKeyWWDOUXOTHYOXJM-UHFFFAOYSA-N
MW432.50 g/mol
LogP3.59
Rot. Bonds5

About 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one

6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one (PubChem CID 23094130) has the molecular formula C25H25FN4O2 and a molecular weight of 432.50 g/mol. Its IUPAC name is 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
PubChem CID23094130
Molecular FormulaC25H25FN4O2
Molecular Weight432.50 g/mol
Exact Mass432.20
IUPAC Name6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one
SMILESCN1CCN(Cc2cc(-c3ccc4occc4c3)nn(Cc3ccc(F)cc3)c2=O)CC1
InChIInChI=1S/C25H25FN4O2/c1-28-9-11-29(12-10-28)17-21-15-23(19-4-7-24-20(14-19)8-13-32-24)27-30(25(21)31)16-18-2-5-22(26)6-3-18/h2-8,13-15H,9-12,16-17H2,1H3
InChIKeyWWDOUXOTHYOXJM-UHFFFAOYSA-N
XLogP3.59
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The IUPAC name of 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one (CID 23094130) is 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The canonical SMILES for 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one is CN1CCN(Cc2cc(-c3ccc4occc4c3)nn(Cc3ccc(F)cc3)c2=O)CC1.
What is the InChIKey of 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
The InChIKey is WWDOUXOTHYOXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O2/c1-28-9-11-29(12-10-28)17-21-15-23(19-4-7-24-20(14-19)8-13-32-24)27-30(25(21)31)16-18-2-5-22(26)6-3-18/h2-8,13-15H,9-12,16-17H2,1H3.
What are the key properties of 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one?
6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one has a molecular weight of 432.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-benzofuran-5-yl)-2-[(4-fluorophenyl)methyl]-4-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 23094130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).