N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide

C22H20FN3O4 — CID 55665889

IUPACN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCc2cc(F)cc3c2OCOC3)nn1-c1ccccc1
InChIInChI=1S/C22H20FN3O4/c1-14-9-19(27)20(25-26(14)18-5-3-2-4-6-18)22(28)24-8-7-15-10-17(23)11-16-12-29-13-30-21(15)16/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,28)
InChIKeyFFLPTOKBUAIYJY-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.52
Rot. Bonds5

About N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide

N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide (PubChem CID 55665889) has the molecular formula C22H20FN3O4 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
PubChem CID55665889
Molecular FormulaC22H20FN3O4
Molecular Weight409.42 g/mol
Exact Mass409.14
IUPAC NameN-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NCCc2cc(F)cc3c2OCOC3)nn1-c1ccccc1
InChIInChI=1S/C22H20FN3O4/c1-14-9-19(27)20(25-26(14)18-5-3-2-4-6-18)22(28)24-8-7-15-10-17(23)11-16-12-29-13-30-21(15)16/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,28)
InChIKeyFFLPTOKBUAIYJY-UHFFFAOYSA-N
XLogP2.52
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?
The IUPAC name of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide (CID 55665889) is N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide.
What is the SMILES notation for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?
The canonical SMILES for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide is Cc1cc(=O)c(C(=O)NCCc2cc(F)cc3c2OCOC3)nn1-c1ccccc1.
What is the InChIKey of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?
The InChIKey is FFLPTOKBUAIYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN3O4/c1-14-9-19(27)20(25-26(14)18-5-3-2-4-6-18)22(28)24-8-7-15-10-17(23)11-16-12-29-13-30-21(15)16/h2-6,9-11H,7-8,12-13H2,1H3,(H,24,28).
What are the key properties of N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide?
N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-6-methyl-4-oxo-1-phenylpyridazine-3-carboxamide is sourced from PubChem (CID 55665889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).