4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one

C17H13FN2O2 — CID 70255127

IUPAC4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
SMILESCC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C17H13FN2O2/c1-10(21)14-8-11(6-7-15(14)18)9-16-12-4-2-3-5-13(12)17(22)20-19-16/h2-8H,9H2,1H3,(H,20,22)
InChIKeyWCINXKUKOMJZTF-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.86
Rot. Bonds3

About 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one

4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one (PubChem CID 70255127) has the molecular formula C17H13FN2O2 and a molecular weight of 296.30 g/mol. Its IUPAC name is 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
PubChem CID70255127
Molecular FormulaC17H13FN2O2
Molecular Weight296.30 g/mol
Exact Mass296.10
IUPAC Name4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
SMILESCC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C17H13FN2O2/c1-10(21)14-8-11(6-7-15(14)18)9-16-12-4-2-3-5-13(12)17(22)20-19-16/h2-8H,9H2,1H3,(H,20,22)
InChIKeyWCINXKUKOMJZTF-UHFFFAOYSA-N
XLogP2.86
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-fluoro-3-(pyrrole-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 141450757
2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]-N,N-dipropylbenzamide
CID 134297763
4-[[4-fluoro-3-(piperidine-4-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 163757075
4-[(3-ethyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one
CID 148786436
4-[[4-fluoro-3-(piperazine-1-carbonyl)phenyl]methyl]-2H-phthalazin-1-one
CID 11726399
2-fluoro-N-(3-methoxycyclobutyl)-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzamide
CID 153339035
4-[[4-fluoro-3-[4-(4-methylbenzoyl)piperazine-1-carbonyl]phenyl]methyl]-2H-phthalazin-1-one
CID 130438657
4-[[3-(1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole-5-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 76683769
2-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoacetamide
CID 167751548
ethane;4-[(3-ethenyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one;methanol
CID 145385826
4-[[3-(1,3-diazinane-1-carbonyl)-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 153339064
4-[[3-[4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4-fluorophenyl]methyl]-2H-phthalazin-1-one
CID 23725625

Frequently Asked Questions

What is the IUPAC name of 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one (CID 70255127) is 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one is CC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is WCINXKUKOMJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2/c1-10(21)14-8-11(6-7-15(14)18)9-16-12-4-2-3-5-13(12)17(22)20-19-16/h2-8H,9H2,1H3,(H,20,22).
What are the key properties of 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one?
4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 296.30 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-acetyl-4-fluorophenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 70255127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).