4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one

C28H28FN3OS — CID 110187283

IUPAC4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C28H28FN3OS/c29-22-12-10-21(11-13-22)20-27-25-8-4-5-9-26(25)28(33)32(30-27)23-14-16-31(17-15-23)18-19-34-24-6-2-1-3-7-24/h1-13,23H,14-20H2
InChIKeyUPRQYYABARMFPE-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.56
Rot. Bonds7

About 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one

4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one (PubChem CID 110187283) has the molecular formula C28H28FN3OS and a molecular weight of 473.62 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
PubChem CID110187283
Molecular FormulaC28H28FN3OS
Molecular Weight473.62 g/mol
Exact Mass473.19
IUPAC Name4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CCSc2ccccc2)CC1
InChIInChI=1S/C28H28FN3OS/c29-22-12-10-21(11-13-22)20-27-25-8-4-5-9-26(25)28(33)32(30-27)23-14-16-31(17-15-23)18-19-34-24-6-2-1-3-7-24/h1-13,23H,14-20H2
InChIKeyUPRQYYABARMFPE-UHFFFAOYSA-N
XLogP5.56
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one;hydrochloride
CID 3066529
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182
ethyl 3-[4-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]piperidin-1-yl]propanoate
CID 110187573
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one
CID 110188009
4-[(4-chlorophenyl)methyl]-2-[1-(3-hydroxypropyl)piperidin-4-yl]phthalazin-1-one
CID 110187764

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one (CID 110187283) is 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CCSc2ccccc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one?
The InChIKey is UPRQYYABARMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3OS/c29-22-12-10-21(11-13-22)20-27-25-8-4-5-9-26(25)28(33)32(30-27)23-14-16-31(17-15-23)18-19-34-24-6-2-1-3-7-24/h1-13,23H,14-20H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one?
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one has a molecular weight of 473.62 g/mol, XLogP of 5.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one is sourced from PubChem (CID 110187283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).