2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one

C23H21F2N3O2 — CID 16670000

IUPAC2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=C(c1c(F)cccc1F)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H21F2N3O2/c24-18-7-4-8-19(25)22(18)23(30)27-13-11-16(12-14-27)15-28-21(29)10-9-20(26-28)17-5-2-1-3-6-17/h1-10,16H,11-15H2
InChIKeyOXSHHWILZJGYBS-UHFFFAOYSA-N
MW409.44 g/mol
LogP3.74
Rot. Bonds4

About 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one

2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one (PubChem CID 16670000) has the molecular formula C23H21F2N3O2 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
PubChem CID16670000
Molecular FormulaC23H21F2N3O2
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one
SMILESO=C(c1c(F)cccc1F)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1
InChIInChI=1S/C23H21F2N3O2/c24-18-7-4-8-19(25)22(18)23(30)27-13-11-16(12-14-27)15-28-21(29)10-9-20(26-28)17-5-2-1-3-6-17/h1-10,16H,11-15H2
InChIKeyOXSHHWILZJGYBS-UHFFFAOYSA-N
XLogP3.74
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The IUPAC name of 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one (CID 16670000) is 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one is O=C(c1c(F)cccc1F)N1CCC(Cn2nc(-c3ccccc3)ccc2=O)CC1.
What is the InChIKey of 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
The InChIKey is OXSHHWILZJGYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O2/c24-18-7-4-8-19(25)22(18)23(30)27-13-11-16(12-14-27)15-28-21(29)10-9-20(26-28)17-5-2-1-3-6-17/h1-10,16H,11-15H2.
What are the key properties of 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one?
2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one has a molecular weight of 409.44 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,6-difluorobenzoyl)piperidin-4-yl]methyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 16670000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).