4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one

C23H25FN2O — CID 141215128

IUPAC4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one
SMILESO=C1NN(CCc2ccc(F)cc2)C(Cc2ccccc2)C2=C1CCCC2
InChIInChI=1S/C23H25FN2O/c24-19-12-10-17(11-13-19)14-15-26-22(16-18-6-2-1-3-7-18)20-8-4-5-9-21(20)23(27)25-26/h1-3,6-7,10-13,22H,4-5,8-9,14-16H2,(H,25,27)
InChIKeySQZPCMNOOJVXRG-UHFFFAOYSA-N
MW364.46 g/mol
LogP4.20
Rot. Bonds5

About 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one

4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one (PubChem CID 141215128) has the molecular formula C23H25FN2O and a molecular weight of 364.46 g/mol. Its IUPAC name is 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one
PubChem CID141215128
Molecular FormulaC23H25FN2O
Molecular Weight364.46 g/mol
Exact Mass364.20
IUPAC Name4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one
SMILESO=C1NN(CCc2ccc(F)cc2)C(Cc2ccccc2)C2=C1CCCC2
InChIInChI=1S/C23H25FN2O/c24-19-12-10-17(11-13-19)14-15-26-22(16-18-6-2-1-3-7-18)20-8-4-5-9-21(20)23(27)25-26/h1-3,6-7,10-13,22H,4-5,8-9,14-16H2,(H,25,27)
InChIKeySQZPCMNOOJVXRG-UHFFFAOYSA-N
XLogP4.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one?
The IUPAC name of 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one (CID 141215128) is 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one?
The canonical SMILES for 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one is O=C1NN(CCc2ccc(F)cc2)C(Cc2ccccc2)C2=C1CCCC2.
What is the InChIKey of 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one?
The InChIKey is SQZPCMNOOJVXRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O/c24-19-12-10-17(11-13-19)14-15-26-22(16-18-6-2-1-3-7-18)20-8-4-5-9-21(20)23(27)25-26/h1-3,6-7,10-13,22H,4-5,8-9,14-16H2,(H,25,27).
What are the key properties of 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one?
4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one has a molecular weight of 364.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one is sourced from PubChem (CID 141215128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).