3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine

C17H14FN3S — CID 135153102

IUPAC3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine
SMILESCC1(C)Cc2c(F)cccc2C(c2cc3ccsc3nn2)=N1
InChIInChI=1S/C17H14FN3S/c1-17(2)9-12-11(4-3-5-13(12)18)15(19-17)14-8-10-6-7-22-16(10)21-20-14/h3-8H,9H2,1-2H3
InChIKeyMYPDFVKHYNLBDB-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.00
Rot. Bonds1

About 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine

3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine (PubChem CID 135153102) has the molecular formula C17H14FN3S and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine.

Molecular Properties

Compound Name3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine
PubChem CID135153102
Molecular FormulaC17H14FN3S
Molecular Weight311.39 g/mol
Exact Mass311.09
IUPAC Name3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine
SMILESCC1(C)Cc2c(F)cccc2C(c2cc3ccsc3nn2)=N1
InChIInChI=1S/C17H14FN3S/c1-17(2)9-12-11(4-3-5-13(12)18)15(19-17)14-8-10-6-7-22-16(10)21-20-14/h3-8H,9H2,1-2H3
InChIKeyMYPDFVKHYNLBDB-UHFFFAOYSA-N
XLogP4.00
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine?
The IUPAC name of 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine (CID 135153102) is 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine.
What is the SMILES notation for 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine?
The canonical SMILES for 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine is CC1(C)Cc2c(F)cccc2C(c2cc3ccsc3nn2)=N1.
What is the InChIKey of 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine?
The InChIKey is MYPDFVKHYNLBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3S/c1-17(2)9-12-11(4-3-5-13(12)18)15(19-17)14-8-10-6-7-22-16(10)21-20-14/h3-8H,9H2,1-2H3.
What are the key properties of 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine?
3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine has a molecular weight of 311.39 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)thieno[2,3-c]pyridazine is sourced from PubChem (CID 135153102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).