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

C27H26FN3O — CID 3066501

IUPAC2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3O/c28-22-12-10-20(11-13-22)18-26-24-8-4-5-9-25(24)27(32)31(29-26)23-14-16-30(17-15-23)19-21-6-2-1-3-7-21/h1-13,23H,14-19H2
InChIKeySLXUHVRORFTDQX-UHFFFAOYSA-N
MW427.52 g/mol
LogP4.96
Rot. Bonds5

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

2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one (PubChem CID 3066501) has the molecular formula C27H26FN3O and a molecular weight of 427.52 g/mol. Its IUPAC name is 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
PubChem CID3066501
Molecular FormulaC27H26FN3O
Molecular Weight427.52 g/mol
Exact Mass427.21
IUPAC Name2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C27H26FN3O/c28-22-12-10-20(11-13-22)18-26-24-8-4-5-9-25(24)27(32)31(29-26)23-14-16-30(17-15-23)19-21-6-2-1-3-7-21/h1-13,23H,14-19H2
InChIKeySLXUHVRORFTDQX-UHFFFAOYSA-N
XLogP4.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
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
4-[(4-fluorophenyl)methyl]-2-(1-prop-2-enylazepan-4-yl)phthalazin-1-one;hydrochloride
CID 3066443
4-[(4-chlorophenyl)methyl]-2-[1-[2-(4-fluorophenyl)ethyl]azepan-4-yl]phthalazin-1-one
CID 3066461
ethyl 3-[4-[4-[(4-fluorophenyl)methyl]-1-oxophthalazin-2-yl]piperidin-1-yl]propanoate
CID 110187573
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one
CID 110188009

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one (CID 3066501) is 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The InChIKey is SLXUHVRORFTDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O/c28-22-12-10-20(11-13-22)18-26-24-8-4-5-9-25(24)27(32)31(29-26)23-14-16-30(17-15-23)19-21-6-2-1-3-7-21/h1-13,23H,14-19H2.
What are the key properties of 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one has a molecular weight of 427.52 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 3066501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).