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

C33H30FN3O — CID 110187182

IUPAC2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H30FN3O/c34-27-17-15-24(16-18-27)23-31-29-13-7-8-14-30(29)33(38)37(35-31)28-19-21-36(22-20-28)32(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,28,32H,19-23H2
InChIKeyOLCJLJQJJZXOGE-UHFFFAOYSA-N
MW503.62 g/mol
LogP6.55
Rot. Bonds6

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

2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one (PubChem CID 110187182) has the molecular formula C33H30FN3O and a molecular weight of 503.62 g/mol. Its IUPAC name is 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one.

Molecular Properties

Compound Name2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
PubChem CID110187182
Molecular FormulaC33H30FN3O
Molecular Weight503.62 g/mol
Exact Mass503.24
IUPAC Name2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C33H30FN3O/c34-27-17-15-24(16-18-27)23-31-29-13-7-8-14-30(29)33(38)37(35-31)28-19-21-36(22-20-28)32(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,28,32H,19-23H2
InChIKeyOLCJLJQJJZXOGE-UHFFFAOYSA-N
XLogP6.55
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283
2-(azepan-1-ium-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one chloride
CID 110188300
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-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one
CID 110188009
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-[(4-fluorophenyl)methyl]azepan-1-ium-4-yl]phthalazin-1-one chloride
CID 110186247
4-[(4-fluorophenyl)methyl]-2-[1-[3-(2-fluorophenyl)propyl]azepan-4-yl]phthalazin-1-one
CID 3066493
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524

Frequently Asked Questions

What is the IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The IUPAC name of 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one (CID 110187182) is 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one.
What is the SMILES notation for 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The canonical SMILES for 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
The InChIKey is OLCJLJQJJZXOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O/c34-27-17-15-24(16-18-27)23-31-29-13-7-8-14-30(29)33(38)37(35-31)28-19-21-36(22-20-28)32(25-9-3-1-4-10-25)26-11-5-2-6-12-26/h1-18,28,32H,19-23H2.
What are the key properties of 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one?
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one has a molecular weight of 503.62 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one is sourced from PubChem (CID 110187182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).