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

C27H23FN4O3 — CID 25133282

IUPAC4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C27H23FN4O3/c28-23-11-10-18(17-24-20-8-4-5-9-21(20)25(33)30-29-24)16-22(23)27(35)32-14-12-31(13-15-32)26(34)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,30,33)
InChIKeyWHJJMNMZCPAJAT-UHFFFAOYSA-N
MW470.50 g/mol
LogP3.25
Rot. Bonds4

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

4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133282) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133282
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C27H23FN4O3/c28-23-11-10-18(17-24-20-8-4-5-9-21(20)25(33)30-29-24)16-22(23)27(35)32-14-12-31(13-15-32)26(34)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,30,33)
InChIKeyWHJJMNMZCPAJAT-UHFFFAOYSA-N
XLogP3.25
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one (CID 25133282) is 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is O=C(c1ccccc1)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is WHJJMNMZCPAJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c28-23-11-10-18(17-24-20-8-4-5-9-21(20)25(33)30-29-24)16-22(23)27(35)32-14-12-31(13-15-32)26(34)19-6-2-1-3-7-19/h1-11,16H,12-15,17H2,(H,30,33).
What are the key properties of 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 470.50 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-benzoylpiperazine-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).