N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide

C21H16FN3O5 — CID 24792348

IUPACN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(F)cc3)ccc1=O)OCO2
InChIInChI=1S/C21H16FN3O5/c1-12(26)15-8-18-19(30-11-29-18)9-17(15)23-20(27)10-25-21(28)7-6-16(24-25)13-2-4-14(22)5-3-13/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyDMZAKPYIBOAXQF-UHFFFAOYSA-N
MW409.37 g/mol
LogP2.62
Rot. Bonds5

About N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide

N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 24792348) has the molecular formula C21H16FN3O5 and a molecular weight of 409.37 g/mol. Its IUPAC name is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
PubChem CID24792348
Molecular FormulaC21H16FN3O5
Molecular Weight409.37 g/mol
Exact Mass409.11
IUPAC NameN-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide
SMILESCC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(F)cc3)ccc1=O)OCO2
InChIInChI=1S/C21H16FN3O5/c1-12(26)15-8-18-19(30-11-29-18)9-17(15)23-20(27)10-25-21(28)7-6-16(24-25)13-2-4-14(22)5-3-13/h2-9H,10-11H2,1H3,(H,23,27)
InChIKeyDMZAKPYIBOAXQF-UHFFFAOYSA-N
XLogP2.62
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
The IUPAC name of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide (CID 24792348) is N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide.
What is the SMILES notation for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
The canonical SMILES for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide is CC(=O)c1cc2c(cc1NC(=O)Cn1nc(-c3ccc(F)cc3)ccc1=O)OCO2.
What is the InChIKey of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
The InChIKey is DMZAKPYIBOAXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN3O5/c1-12(26)15-8-18-19(30-11-29-18)9-17(15)23-20(27)10-25-21(28)7-6-16(24-25)13-2-4-14(22)5-3-13/h2-9H,10-11H2,1H3,(H,23,27).
What are the key properties of N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide?
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 409.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[3-(4-fluorophenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 24792348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).