2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one

C21H17FN2O — CID 3531130

IUPAC2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one
SMILESO=C1C2C=CC=CC2C(c2ccccc2)=NN1Cc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O/c22-17-12-10-15(11-13-17)14-24-21(25)19-9-5-4-8-18(19)20(23-24)16-6-2-1-3-7-16/h1-13,18-19H,14H2
InChIKeyZRUVKNHSXPWHMR-UHFFFAOYSA-N
MW332.38 g/mol
LogP3.93
Rot. Bonds3

About 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one

2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one (PubChem CID 3531130) has the molecular formula C21H17FN2O and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one
PubChem CID3531130
Molecular FormulaC21H17FN2O
Molecular Weight332.38 g/mol
Exact Mass332.13
IUPAC Name2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one
SMILESO=C1C2C=CC=CC2C(c2ccccc2)=NN1Cc1ccc(F)cc1
InChIInChI=1S/C21H17FN2O/c22-17-12-10-15(11-13-17)14-24-21(25)19-9-5-4-8-18(19)20(23-24)16-6-2-1-3-7-16/h1-13,18-19H,14H2
InChIKeyZRUVKNHSXPWHMR-UHFFFAOYSA-N
XLogP3.93
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-acetyl-3,5-diphenyl-4,5-dihydro-(1H)-pyrazole
CID 207753
(3,5-diphenyl-4,5-dihydro-1H-pyrazol-1-yl)(phenyl)methanone
CID 2841175
Cyclohexyl(5-phenyl-4,5-dihydro-1H-pyrazol-1-yl)methanone
CID 3078480
Talastine
CID 65624
1-[3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]ethan-1-one
CID 10149544
1-[3-(2,5-difluorophenyl)-5-phenyl-4,5-dihydro-1H-pyrazol-1-yl]-2,2-dimethylpropan-1-one
CID 24901490
4-{4-[4-(4-Fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]butyl}-1,2-dihydrophthalazin-1-one
CID 25218517
2-Methyl-4-(phenylmethyl)phthalazin-1-one
CID 619552
1-(3,5-Diphenyl-4,5-dihydro-pyrazol-1-yl)-propan-1-one
CID 3095456
(2-Fluorophenyl)-[3-(2-fluorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 2952491
Flezelastine
CID 60432
1-(3-phenyl-5-o-tolyl-4,5-dihydro-1H-pyrazol-1-yl)ethanone
CID 11529216

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one (CID 3531130) is 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one is O=C1C2C=CC=CC2C(c2ccccc2)=NN1Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one?
The InChIKey is ZRUVKNHSXPWHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O/c22-17-12-10-15(11-13-17)14-24-21(25)19-9-5-4-8-18(19)20(23-24)16-6-2-1-3-7-16/h1-13,18-19H,14H2.
What are the key properties of 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one?
2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one has a molecular weight of 332.38 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-4-phenyl-4a,8a-dihydrophthalazin-1-one is sourced from PubChem (CID 3531130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).