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

C27H24N4O3 — CID 25133281

IUPAC4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C27H24N4O3/c32-25-23-12-5-4-11-22(23)24(28-29-25)18-19-7-6-10-21(17-19)27(34)31-15-13-30(14-16-31)26(33)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2,(H,29,32)
InChIKeyKZPOSGMSPGCEQZ-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.11
Rot. Bonds4

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

4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (PubChem CID 25133281) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
PubChem CID25133281
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
SMILESO=C(c1ccccc1)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1
InChIInChI=1S/C27H24N4O3/c32-25-23-12-5-4-11-22(23)24(28-29-25)18-19-7-6-10-21(17-19)27(34)31-15-13-30(14-16-31)26(33)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2,(H,29,32)
InChIKeyKZPOSGMSPGCEQZ-UHFFFAOYSA-N
XLogP3.11
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.11
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)phenyl]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one (CID 25133281) is 4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one is O=C(c1ccccc1)N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1.
What is the InChIKey of 4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
The InChIKey is KZPOSGMSPGCEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c32-25-23-12-5-4-11-22(23)24(28-29-25)18-19-7-6-10-21(17-19)27(34)31-15-13-30(14-16-31)26(33)20-8-2-1-3-9-20/h1-12,17H,13-16,18H2,(H,29,32).
What are the key properties of 4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one?
4-[[3-(4-benzoylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one has a molecular weight of 452.51 g/mol, XLogP of 3.11, 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)phenyl]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 25133281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).