4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one

C28H27FN4O4 — CID 110188009

IUPAC4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H27FN4O4/c29-21-9-5-19(6-10-21)17-26-24-3-1-2-4-25(24)28(35)32(30-26)22-13-15-31(16-14-22)18-27(34)20-7-11-23(12-8-20)33(36)37/h1-12,22,27,34H,13-18H2
InChIKeyFSVJWQVGBRJKRB-UHFFFAOYSA-N
MW502.55 g/mol
LogP4.41
Rot. Bonds7

About 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one

4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one (PubChem CID 110188009) has the molecular formula C28H27FN4O4 and a molecular weight of 502.55 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one
PubChem CID110188009
Molecular FormulaC28H27FN4O4
Molecular Weight502.55 g/mol
Exact Mass502.20
IUPAC Name4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one
SMILESO=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C28H27FN4O4/c29-21-9-5-19(6-10-21)17-26-24-3-1-2-4-25(24)28(35)32(30-26)22-13-15-31(16-14-22)18-27(34)20-7-11-23(12-8-20)33(36)37/h1-12,22,27,34H,13-18H2
InChIKeyFSVJWQVGBRJKRB-UHFFFAOYSA-N
XLogP4.41
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.55
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1-benzylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066501
2-(1-benzhydrylpiperidin-4-yl)-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 110187182
4-[(4-fluorophenyl)methyl]-2-[1-(2-hydroxyethyl)azepan-4-yl]phthalazin-1-one
CID 110187511
4-[(4-fluorophenyl)methyl]-2-[1-(2-phenylsulfanylethyl)piperidin-4-yl]phthalazin-1-one
CID 110187283
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
N-[(3-cyclopentyl-4-oxophthalazin-1-yl)methyl]-2-(4-nitrophenyl)acetamide
CID 90490237
4-[(4-fluorophenyl)methyl]-2-[1-[2-[3-(trifluoromethyl)phenyl]ethyl]azepan-4-yl]phthalazin-1-one
CID 3066524
2-[8-(cyclohexylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]-4-[(4-fluorophenyl)methyl]phthalazin-1-one
CID 3066510
4-[(4-chlorophenyl)methyl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]phthalazin-1-one
CID 110187816
2-(4-benzylpiperazin-1-yl)-1-(4-nitrophenyl)ethanol
CID 2877382

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one (CID 110188009) is 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one is O=c1c2ccccc2c(Cc2ccc(F)cc2)nn1C1CCN(CC(O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one?
The InChIKey is FSVJWQVGBRJKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN4O4/c29-21-9-5-19(6-10-21)17-26-24-3-1-2-4-25(24)28(35)32(30-26)22-13-15-31(16-14-22)18-27(34)20-7-11-23(12-8-20)33(36)37/h1-12,22,27,34H,13-18H2.
What are the key properties of 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one?
4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one has a molecular weight of 502.55 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-2-[1-[2-hydroxy-2-(4-nitrophenyl)ethyl]piperidin-4-yl]phthalazin-1-one is sourced from PubChem (CID 110188009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).