6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one

C15H18FN3O4S — CID 175132824

IUPAC6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one
SMILESCS(=O)(=O)CCn1ncc2cc(OCC(=CF)CN)ccc2c1=O
InChIInChI=1S/C15H18FN3O4S/c1-24(21,22)5-4-19-15(20)14-3-2-13(6-12(14)9-18-19)23-10-11(7-16)8-17/h2-3,6-7,9H,4-5,8,10,17H2,1H3
InChIKeyQOJALPJDFOGQJI-UHFFFAOYSA-N
MW355.39 g/mol
LogP0.63
Rot. Bonds7

About 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one

6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one (PubChem CID 175132824) has the molecular formula C15H18FN3O4S and a molecular weight of 355.39 g/mol. Its IUPAC name is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one.

Molecular Properties

Compound Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one
PubChem CID175132824
Molecular FormulaC15H18FN3O4S
Molecular Weight355.39 g/mol
Exact Mass355.10
IUPAC Name6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one
SMILESCS(=O)(=O)CCn1ncc2cc(OCC(=CF)CN)ccc2c1=O
InChIInChI=1S/C15H18FN3O4S/c1-24(21,22)5-4-19-15(20)14-3-2-13(6-12(14)9-18-19)23-10-11(7-16)8-17/h2-3,6-7,9H,4-5,8,10,17H2,1H3
InChIKeyQOJALPJDFOGQJI-UHFFFAOYSA-N
XLogP0.63
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one?
The IUPAC name of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one (CID 175132824) is 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one.
What is the SMILES notation for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one?
The canonical SMILES for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one is CS(=O)(=O)CCn1ncc2cc(OCC(=CF)CN)ccc2c1=O.
What is the InChIKey of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one?
The InChIKey is QOJALPJDFOGQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN3O4S/c1-24(21,22)5-4-19-15(20)14-3-2-13(6-12(14)9-18-19)23-10-11(7-16)8-17/h2-3,6-7,9H,4-5,8,10,17H2,1H3.
What are the key properties of 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one?
6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one has a molecular weight of 355.39 g/mol, XLogP of 0.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-2-(2-methylsulfonylethyl)phthalazin-1-one is sourced from PubChem (CID 175132824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).