3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid

C17H13FN2O4 — CID 2079475

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1F
InChIInChI=1S/C17H13FN2O4/c1-24-14-7-6-10(8-13(14)18)9-20-16(21)12-5-3-2-4-11(12)15(19-20)17(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyGWDXNNJSRYJOIK-UHFFFAOYSA-N
MW328.30 g/mol
LogP2.29
Rot. Bonds4

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid

3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid (PubChem CID 2079475) has the molecular formula C17H13FN2O4 and a molecular weight of 328.30 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
PubChem CID2079475
Molecular FormulaC17H13FN2O4
Molecular Weight328.30 g/mol
Exact Mass328.09
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid
SMILESCOc1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1F
InChIInChI=1S/C17H13FN2O4/c1-24-14-7-6-10(8-13(14)18)9-20-16(21)12-5-3-2-4-11(12)15(19-20)17(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyGWDXNNJSRYJOIK-UHFFFAOYSA-N
XLogP2.29
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.30
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid (CID 2079475) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid is COc1ccc(Cn2nc(C(=O)O)c3ccccc3c2=O)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
The InChIKey is GWDXNNJSRYJOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O4/c1-24-14-7-6-10(8-13(14)18)9-20-16(21)12-5-3-2-4-11(12)15(19-20)17(22)23/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid?
3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid has a molecular weight of 328.30 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-4-oxophthalazine-1-carboxylic acid is sourced from PubChem (CID 2079475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).