5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile

C18H19FN4O2 — CID 91644474

IUPAC5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2cc(F)cc3c2OCOC3)c(C#N)c1CC
InChIInChI=1S/C18H19FN4O2/c1-3-14-15(7-20)18(23-22-16(14)4-2)21-8-11-5-13(19)6-12-9-24-10-25-17(11)12/h5-6H,3-4,8-10H2,1-2H3,(H,21,23)
InChIKeyYWPSOKJRZUZNBI-UHFFFAOYSA-N
MW342.37 g/mol
LogP3.09
Rot. Bonds5

About 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile

5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile (PubChem CID 91644474) has the molecular formula C18H19FN4O2 and a molecular weight of 342.37 g/mol. Its IUPAC name is 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile
PubChem CID91644474
Molecular FormulaC18H19FN4O2
Molecular Weight342.37 g/mol
Exact Mass342.15
IUPAC Name5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile
SMILESCCc1nnc(NCc2cc(F)cc3c2OCOC3)c(C#N)c1CC
InChIInChI=1S/C18H19FN4O2/c1-3-14-15(7-20)18(23-22-16(14)4-2)21-8-11-5-13(19)6-12-9-24-10-25-17(11)12/h5-6H,3-4,8-10H2,1-2H3,(H,21,23)
InChIKeyYWPSOKJRZUZNBI-UHFFFAOYSA-N
XLogP3.09
TPSA80.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile?
The IUPAC name of 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile (CID 91644474) is 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile?
The canonical SMILES for 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile is CCc1nnc(NCc2cc(F)cc3c2OCOC3)c(C#N)c1CC.
What is the InChIKey of 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile?
The InChIKey is YWPSOKJRZUZNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O2/c1-3-14-15(7-20)18(23-22-16(14)4-2)21-8-11-5-13(19)6-12-9-24-10-25-17(11)12/h5-6H,3-4,8-10H2,1-2H3,(H,21,23).
What are the key properties of 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile?
5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile has a molecular weight of 342.37 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]pyridazine-4-carbonitrile is sourced from PubChem (CID 91644474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).