4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one

C16H13FN2O2 — CID 58763957

IUPAC4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one
SMILESCOc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C16H13FN2O2/c1-21-15-9-10(6-7-13(15)17)8-14-11-4-2-3-5-12(11)16(20)19-18-14/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyHBLSINJPZTUGAC-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.66
Rot. Bonds3

About 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one

4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one (PubChem CID 58763957) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one
PubChem CID58763957
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one
SMILESCOc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIInChI=1S/C16H13FN2O2/c1-21-15-9-10(6-7-13(15)17)8-14-11-4-2-3-5-12(11)16(20)19-18-14/h2-7,9H,8H2,1H3,(H,19,20)
InChIKeyHBLSINJPZTUGAC-UHFFFAOYSA-N
XLogP2.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one (CID 58763957) is 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one is COc1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F.
What is the InChIKey of 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is HBLSINJPZTUGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-21-15-9-10(6-7-13(15)17)8-14-11-4-2-3-5-12(11)16(20)19-18-14/h2-7,9H,8H2,1H3,(H,19,20).
What are the key properties of 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one?
4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 284.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluoro-3-methoxyphenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 58763957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).