3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline

C20H20FN3 — CID 118302976

IUPAC3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline
SMILESCCC1(CC)Cc2c(F)cccc2C(c2cnn3cccc3c2)=N1
InChIInChI=1S/C20H20FN3/c1-3-20(4-2)12-17-16(8-5-9-18(17)21)19(23-20)14-11-15-7-6-10-24(15)22-13-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyUBQIQHQPMXGXOF-UHFFFAOYSA-N
MW321.40 g/mol
LogP4.43
Rot. Bonds3

About 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline

3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline (PubChem CID 118302976) has the molecular formula C20H20FN3 and a molecular weight of 321.40 g/mol. Its IUPAC name is 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline.

Molecular Properties

Compound Name3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline
PubChem CID118302976
Molecular FormulaC20H20FN3
Molecular Weight321.40 g/mol
Exact Mass321.16
IUPAC Name3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline
SMILESCCC1(CC)Cc2c(F)cccc2C(c2cnn3cccc3c2)=N1
InChIInChI=1S/C20H20FN3/c1-3-20(4-2)12-17-16(8-5-9-18(17)21)19(23-20)14-11-15-7-6-10-24(15)22-13-14/h5-11,13H,3-4,12H2,1-2H3
InChIKeyUBQIQHQPMXGXOF-UHFFFAOYSA-N
XLogP4.43
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
CID 159589570
5-fluoro-3,3-dimethyl-1-(2-methylpyrrolo[1,2-b]pyridazin-3-yl)-4H-isoquinoline
CID 118302961
5-fluoro-3,3,4,4-tetramethyl-1-(6-methylpyrrolo[1,2-b]pyridazin-3-yl)isoquinoline
CID 118302964
5-ethyl-4,4-dimethyl-7-pyrrolo[1,2-b]pyridazin-3-yl-5H-thieno[2,3-c]pyridine
CID 142383459
5-fluoro-1-imidazo[1,2-a]pyrimidin-6-yl-3,3-dimethyl-4H-isoquinoline
CID 126682282
5-bromo-1-(3-fluoropyrazolo[1,5-a]pyrimidin-6-yl)-3,3-dimethyl-4H-isoquinoline
CID 118368657
5-fluoro-3,3-dimethyl-1-quinolin-7-yl-4H-isoquinoline
CID 135152436
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 118302977
6-(5-fluoronaphthalen-1-yl)-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine
CID 170313892
5-fluoro-3,3-dimethyl-1-(4-methylpyrazolo[1,5-a]pyridin-3-yl)isoquinolin-4-one
CID 135306239
(E)-but-2-enedioic acid;5-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160793
2-(2-fluoro-6-pyrazolo[1,5-a]pyridin-5-ylphenyl)ethanol
CID 167852733

Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline?
The IUPAC name of 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline (CID 118302976) is 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline.
What is the SMILES notation for 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline?
The canonical SMILES for 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline is CCC1(CC)Cc2c(F)cccc2C(c2cnn3cccc3c2)=N1.
What is the InChIKey of 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline?
The InChIKey is UBQIQHQPMXGXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3/c1-3-20(4-2)12-17-16(8-5-9-18(17)21)19(23-20)14-11-15-7-6-10-24(15)22-13-14/h5-11,13H,3-4,12H2,1-2H3.
What are the key properties of 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline?
3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline has a molecular weight of 321.40 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-5-fluoro-1-pyrrolo[1,2-b]pyridazin-3-yl-4H-isoquinoline is sourced from PubChem (CID 118302976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).