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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Related Compounds

4-arylphthalazin-1(2H)-3,4-Di-F
CID 56835134
4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[4-[(2-fluorophenyl)carbamoyl]phenyl]piperazine-1-carboxamide
CID 168272772
4-({4-Fluoro-3-[(4-phenylpiperazin-1-yl)carbonyl]phenyl}methyl)-1,2-dihydrophthalazin-1-one
CID 25133280
4-[[3,4-difluoro-5-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145955549
4-[[3,4-difluoro-5-[4-(4-methylphenyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 145960349
4-[[3,4-difluoro-5-(4-phenylpiperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 145962718
4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-N-[4-[(4-methylphenyl)carbamoyl]phenyl]piperazine-1-carboxamide
CID 168278040
3-benzyl-N-methyl-4-oxo-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]phthalazine-1-carboxamide
CID 4784122
N-[4-(diethylcarbamoyl)phenyl]-4-(3-methyl-4-oxophthalazin-1-yl)benzamide
CID 2000148
4-(4-Phenylpiperazine-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 2598398
N-[3-[1-[3-[4-(2,4-difluorophenyl)-1-oxophthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57394274
N-[3-[1-[3-[1-oxo-4-(2,3,5-trifluorophenyl)phthalazin-2-yl]propyl]piperidin-4-yl]phenyl]acetamide
CID 57397820

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).