2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one

C26H30FN5O2 — CID 46396915

IUPAC2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one
SMILESCC1CCN(c2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C26H30FN5O2/c1-19-10-12-31(13-11-19)25-20-6-2-3-7-21(20)26(34)32(28-25)18-24(33)30-16-14-29(15-17-30)23-9-5-4-8-22(23)27/h2-9,19H,10-18H2,1H3
InChIKeyYKOZIRIMTFVKTF-UHFFFAOYSA-N
MW463.56 g/mol
LogP3.12
Rot. Bonds4

About 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one

2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one (PubChem CID 46396915) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one.

Molecular Properties

Compound Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one
PubChem CID46396915
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one
SMILESCC1CCN(c2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c3ccccc23)CC1
InChIInChI=1S/C26H30FN5O2/c1-19-10-12-31(13-11-19)25-20-6-2-3-7-21(20)26(34)32(28-25)18-24(33)30-16-14-29(15-17-30)23-9-5-4-8-22(23)27/h2-9,19H,10-18H2,1H3
InChIKeyYKOZIRIMTFVKTF-UHFFFAOYSA-N
XLogP3.12
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(4-methylpiperidin-1-yl)propan-1-one
CID 109014531
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 108504673
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35334739
N-cyclopropyl-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]acetamide
CID 113158364
2-[4-bromo-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 35294439
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27006126
1-(2-chlorophenyl)-4-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]tetrazol-5-one
CID 24578921
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-3-methylisoquinolin-1-one
CID 5058983
5-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-7-methyl-2-propan-2-yl-[1,3]thiazolo[4,5-d]pyridazin-4-one
CID 71840086
N-[[(3S)-1-(2-fluorophenyl)pyrrolidin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 97133567
2-[4-(2-fluorophenyl)piperazin-1-yl]-1-(4-methylpiperazin-1-yl)ethanone
CID 108995427
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(4-methylpiperazin-1-yl)ethanone
CID 1439137

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one?
The IUPAC name of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one (CID 46396915) is 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one.
What is the SMILES notation for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one?
The canonical SMILES for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one is CC1CCN(c2nn(CC(=O)N3CCN(c4ccccc4F)CC3)c(=O)c3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one?
The InChIKey is YKOZIRIMTFVKTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-19-10-12-31(13-11-19)25-20-6-2-3-7-21(20)26(34)32(28-25)18-24(33)30-16-14-29(15-17-30)23-9-5-4-8-22(23)27/h2-9,19H,10-18H2,1H3.
What are the key properties of 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one?
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one has a molecular weight of 463.56 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-4-(4-methylpiperidin-1-yl)phthalazin-1-one is sourced from PubChem (CID 46396915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).