5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline

C21H22FN3O — CID 118302977

IUPAC5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
SMILESCOc1ccc2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnn12
InChIInChI=1S/C21H22FN3O/c1-20(2)18-15(7-6-8-16(18)22)19(24-21(20,3)4)13-11-14-9-10-17(26-5)25(14)23-12-13/h6-12H,1-5H3
InChIKeySJUYYHLYOUYMEL-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.39
Rot. Bonds2

About 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline

5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline (PubChem CID 118302977) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline.

Molecular Properties

Compound Name5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
PubChem CID118302977
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
SMILESCOc1ccc2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnn12
InChIInChI=1S/C21H22FN3O/c1-20(2)18-15(7-6-8-16(18)22)19(24-21(20,3)4)13-11-14-9-10-17(26-5)25(14)23-12-13/h6-12H,1-5H3
InChIKeySJUYYHLYOUYMEL-UHFFFAOYSA-N
XLogP4.39
TPSA38.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline with MolForge

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Related Compounds

5-fluoro-3,3,4,4-tetramethyl-1-(6-methylpyrrolo[1,2-b]pyridazin-3-yl)isoquinoline
CID 118302964
5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
CID 159589570
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline
CID 123197246
5-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306253
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 135306228
1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
CID 138617290
4,4-difluoro-1-[6-(fluoromethyl)-5-methoxy-3-pyridinyl]-3,3-dimethylisoquinoline
CID 151180973

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline?
The IUPAC name of 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline (CID 118302977) is 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline.
What is the SMILES notation for 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline?
The canonical SMILES for 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline is COc1ccc2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnn12.
What is the InChIKey of 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline?
The InChIKey is SJUYYHLYOUYMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O/c1-20(2)18-15(7-6-8-16(18)22)19(24-21(20,3)4)13-11-14-9-10-17(26-5)25(14)23-12-13/h6-12H,1-5H3.
What are the key properties of 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline?
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline has a molecular weight of 351.43 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline is sourced from PubChem (CID 118302977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).