6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one

C29H27FN4O3 — CID 18568943

IUPAC6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27FN4O3/c1-37-25-20-26(35)34(24-14-12-23(30)13-15-24)31-27(25)29(36)33-18-16-32(17-19-33)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,28H,16-19H2,1H3
InChIKeyCQZKJJGFPUQWBT-UHFFFAOYSA-N
MW498.56 g/mol
LogP3.93
Rot. Bonds6

About 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one

6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one (PubChem CID 18568943) has the molecular formula C29H27FN4O3 and a molecular weight of 498.56 g/mol. Its IUPAC name is 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one.

Molecular Properties

Compound Name6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
PubChem CID18568943
Molecular FormulaC29H27FN4O3
Molecular Weight498.56 g/mol
Exact Mass498.21
IUPAC Name6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one
SMILESCOc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H27FN4O3/c1-37-25-20-26(35)34(24-14-12-23(30)13-15-24)31-27(25)29(36)33-18-16-32(17-19-33)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,28H,16-19H2,1H3
InChIKeyCQZKJJGFPUQWBT-UHFFFAOYSA-N
XLogP3.93
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
The IUPAC name of 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one (CID 18568943) is 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one.
What is the SMILES notation for 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
The canonical SMILES for 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one is COc1cc(=O)n(-c2ccc(F)cc2)nc1C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
The InChIKey is CQZKJJGFPUQWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O3/c1-37-25-20-26(35)34(24-14-12-23(30)13-15-24)31-27(25)29(36)33-18-16-32(17-19-33)28(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-15,20,28H,16-19H2,1H3.
What are the key properties of 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one?
6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one has a molecular weight of 498.56 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzhydrylpiperazine-1-carbonyl)-2-(4-fluorophenyl)-5-methoxypyridazin-3-one is sourced from PubChem (CID 18568943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).