4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one

C21H20F2N4O2 — CID 131907658

IUPAC4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2F)CC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H20F2N4O2/c1-13(19-15-4-2-3-5-16(15)20(28)25-24-19)21(29)27-10-8-26(9-11-27)18-7-6-14(22)12-17(18)23/h2-7,12-13H,8-11H2,1H3,(H,25,28)
InChIKeyNFHLDMZSPDBUIJ-UHFFFAOYSA-N
MW398.41 g/mol
LogP2.65
Rot. Bonds3

About 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one

4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one (PubChem CID 131907658) has the molecular formula C21H20F2N4O2 and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
PubChem CID131907658
Molecular FormulaC21H20F2N4O2
Molecular Weight398.41 g/mol
Exact Mass398.16
IUPAC Name4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
SMILESCC(C(=O)N1CCN(c2ccc(F)cc2F)CC1)c1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C21H20F2N4O2/c1-13(19-15-4-2-3-5-16(15)20(28)25-24-19)21(29)27-10-8-26(9-11-27)18-7-6-14(22)12-17(18)23/h2-7,12-13H,8-11H2,1H3,(H,25,28)
InChIKeyNFHLDMZSPDBUIJ-UHFFFAOYSA-N
XLogP2.65
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[1-(4-ethylsulfonylpiperazin-1-yl)-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 131950335
4-[1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one
CID 118778097
4-[(2R)-1-oxo-1-(3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)propan-2-yl]-2H-phthalazin-1-one
CID 97208178
2-(2,4-difluorophenoxy)-1-[4-(2-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17217725
1-[4-(2,4-difluorophenyl)piperazin-1-yl]butan-1-one
CID 113079847
(2R)-2-amino-1-[4-(2-chloro-4-fluorophenyl)piperazin-1-yl]propan-1-one;hydrochloride
CID 120873636
1-[4-(2,4-difluorophenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079899
N-benzyl-4-(2,4-difluorophenyl)piperazine-1-carboxamide
CID 113106624
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-sulfanylpropan-1-one
CID 107023626
1-[4-(2,4-difluorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 138106003
4-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-2H-phthalazin-1-one
CID 2118213
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The IUPAC name of 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one (CID 131907658) is 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one is CC(C(=O)N1CCN(c2ccc(F)cc2F)CC1)c1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
The InChIKey is NFHLDMZSPDBUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2/c1-13(19-15-4-2-3-5-16(15)20(28)25-24-19)21(29)27-10-8-26(9-11-27)18-7-6-14(22)12-17(18)23/h2-7,12-13H,8-11H2,1H3,(H,25,28).
What are the key properties of 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one?
4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one has a molecular weight of 398.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-2H-phthalazin-1-one is sourced from PubChem (CID 131907658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).