3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

C22H20F2N4O5 — CID 39259082

IUPAC3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C22H20F2N4O5/c23-22(24)33-17-8-4-3-7-16(17)20(31)27-11-9-26(10-12-27)18(29)13-28-21(32)15-6-2-1-5-14(15)19(30)25-28/h1-8,22H,9-13H2,(H,25,30)
InChIKeyYTIZVXWBLPDKGU-UHFFFAOYSA-N
MW458.42 g/mol
LogP1.28
Rot. Bonds5

About 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione

3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (PubChem CID 39259082) has the molecular formula C22H20F2N4O5 and a molecular weight of 458.42 g/mol. Its IUPAC name is 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
PubChem CID39259082
Molecular FormulaC22H20F2N4O5
Molecular Weight458.42 g/mol
Exact Mass458.14
IUPAC Name3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
SMILESO=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1
InChIInChI=1S/C22H20F2N4O5/c23-22(24)33-17-8-4-3-7-16(17)20(31)27-11-9-26(10-12-27)18(29)13-28-21(32)15-6-2-1-5-14(15)19(30)25-28/h1-8,22H,9-13H2,(H,25,30)
InChIKeyYTIZVXWBLPDKGU-UHFFFAOYSA-N
XLogP1.28
TPSA104.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.42
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione with MolForge

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Related Compounds

3-[2-(azocan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 51145503
4-amino-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]butan-1-one
CID 119278804
3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2H-phthalazine-1,4-dione
CID 40711327
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 55548613
2-cyclohexyl-1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]ethanone
CID 134001998
[2-(difluoromethoxy)phenyl]-(4-naphthalen-1-ylsulfonylpiperazin-1-yl)methanone
CID 166230977
3-[2-(4-benzyl-1,4-diazepan-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 27745227
[2-(difluoromethoxy)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 43391804
3-[2-(4-benzylpiperazin-4-ium-1-yl)-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 9338760
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(2-ethoxyphenoxy)butan-1-one
CID 55548555
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-(2,4-difluorophenoxy)ethanone
CID 46443133
1-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-4-(4-propoxyphenyl)butane-1,4-dione
CID 55547976

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione (CID 39259082) is 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is O=C(Cn1[nH]c(=O)c2ccccc2c1=O)N1CCN(C(=O)c2ccccc2OC(F)F)CC1.
What is the InChIKey of 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
The InChIKey is YTIZVXWBLPDKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O5/c23-22(24)33-17-8-4-3-7-16(17)20(31)27-11-9-26(10-12-27)18(29)13-28-21(32)15-6-2-1-5-14(15)19(30)25-28/h1-8,22H,9-13H2,(H,25,30).
What are the key properties of 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione?
3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione has a molecular weight of 458.42 g/mol, XLogP of 1.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 39259082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).