4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one

C21H10F4N2O3 — CID 22079232

IUPAC4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one
SMILESO=c1c2cc(F)ccc2c(-c2cc3c(c(F)c2F)OCO3)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H10F4N2O3/c22-10-1-4-12(5-2-10)27-21(28)14-7-11(23)3-6-13(14)19(26-27)15-8-16-20(30-9-29-16)18(25)17(15)24/h1-8H,9H2
InChIKeyQZFRPIKHNWRUEX-UHFFFAOYSA-N
MW414.31 g/mol
LogP4.34
Rot. Bonds2

About 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one

4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one (PubChem CID 22079232) has the molecular formula C21H10F4N2O3 and a molecular weight of 414.31 g/mol. Its IUPAC name is 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one.

Molecular Properties

Compound Name4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one
PubChem CID22079232
Molecular FormulaC21H10F4N2O3
Molecular Weight414.31 g/mol
Exact Mass414.06
IUPAC Name4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one
SMILESO=c1c2cc(F)ccc2c(-c2cc3c(c(F)c2F)OCO3)nn1-c1ccc(F)cc1
InChIInChI=1S/C21H10F4N2O3/c22-10-1-4-12(5-2-10)27-21(28)14-7-11(23)3-6-13(14)19(26-27)15-8-16-20(30-9-29-16)18(25)17(15)24/h1-8H,9H2
InChIKeyQZFRPIKHNWRUEX-UHFFFAOYSA-N
XLogP4.34
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.31
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one?
The IUPAC name of 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one (CID 22079232) is 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one.
What is the SMILES notation for 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one?
The canonical SMILES for 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one is O=c1c2cc(F)ccc2c(-c2cc3c(c(F)c2F)OCO3)nn1-c1ccc(F)cc1.
What is the InChIKey of 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one?
The InChIKey is QZFRPIKHNWRUEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10F4N2O3/c22-10-1-4-12(5-2-10)27-21(28)14-7-11(23)3-6-13(14)19(26-27)15-8-16-20(30-9-29-16)18(25)17(15)24/h1-8H,9H2.
What are the key properties of 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one?
4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one has a molecular weight of 414.31 g/mol, XLogP of 4.34, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,7-difluoro-1,3-benzodioxol-5-yl)-7-fluoro-2-(4-fluorophenyl)phthalazin-1-one is sourced from PubChem (CID 22079232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).