4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

C22H21FN4O3 — CID 25133975

IUPAC4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C22H21FN4O3/c1-14(28)26-8-10-27(11-9-26)22(30)18-12-15(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(29)25-24-20/h2-7,12H,8-11,13H2,1H3,(H,25,29)
InChIKeyLKZONVZIQFMBNL-UHFFFAOYSA-N
MW408.43 g/mol
LogP1.96
Rot. Bonds3

About 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one

4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133975) has the molecular formula C22H21FN4O3 and a molecular weight of 408.43 g/mol. Its IUPAC name is 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133975
Molecular FormulaC22H21FN4O3
Molecular Weight408.43 g/mol
Exact Mass408.16
IUPAC Name4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C22H21FN4O3/c1-14(28)26-8-10-27(11-9-26)22(30)18-12-15(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(29)25-24-20/h2-7,12H,8-11,13H2,1H3,(H,25,29)
InChIKeyLKZONVZIQFMBNL-UHFFFAOYSA-N
XLogP1.96
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 25133975) is 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is CC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is LKZONVZIQFMBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O3/c1-14(28)26-8-10-27(11-9-26)22(30)18-12-15(6-7-19(18)23)13-20-16-4-2-3-5-17(16)21(29)25-24-20/h2-7,12H,8-11,13H2,1H3,(H,25,29).
What are the key properties of 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 408.43 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-acetylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).