2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one

C27H25FN4O2 — CID 38955216

IUPAC2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one
SMILESCC(=O)c1ccc(N2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c(F)c1
InChIInChI=1S/C27H25FN4O2/c1-19(33)21-11-12-25(24(28)17-21)31-15-13-30(14-16-31)18-32-27(34)23-10-6-5-9-22(23)26(29-32)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3
InChIKeyCOWOANOSPSQKFK-UHFFFAOYSA-N
MW456.52 g/mol
LogP4.18
Rot. Bonds5

About 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one

2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one (PubChem CID 38955216) has the molecular formula C27H25FN4O2 and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one
PubChem CID38955216
Molecular FormulaC27H25FN4O2
Molecular Weight456.52 g/mol
Exact Mass456.20
IUPAC Name2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one
SMILESCC(=O)c1ccc(N2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c(F)c1
InChIInChI=1S/C27H25FN4O2/c1-19(33)21-11-12-25(24(28)17-21)31-15-13-30(14-16-31)18-32-27(34)23-10-6-5-9-22(23)26(29-32)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3
InChIKeyCOWOANOSPSQKFK-UHFFFAOYSA-N
XLogP4.18
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
The IUPAC name of 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one (CID 38955216) is 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
The canonical SMILES for 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one is CC(=O)c1ccc(N2CCN(Cn3nc(-c4ccccc4)c4ccccc4c3=O)CC2)c(F)c1.
What is the InChIKey of 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
The InChIKey is COWOANOSPSQKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN4O2/c1-19(33)21-11-12-25(24(28)17-21)31-15-13-30(14-16-31)18-32-27(34)23-10-6-5-9-22(23)26(29-32)20-7-3-2-4-8-20/h2-12,17H,13-16,18H2,1H3.
What are the key properties of 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one?
2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one has a molecular weight of 456.52 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]methyl]-4-phenylphthalazin-1-one is sourced from PubChem (CID 38955216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).