5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline

C21H22FN3 — CID 123197246

IUPAC5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline
SMILESCc1ccn2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnc12
InChIInChI=1S/C21H22FN3/c1-13-9-10-25-12-14(11-23-19(13)25)18-15-7-6-8-16(22)17(15)20(2,3)21(4,5)24-18/h6-12H,1-5H3
InChIKeyUBVKPCIUNHSETL-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.69
Rot. Bonds1

About 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline

5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline (PubChem CID 123197246) has the molecular formula C21H22FN3 and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline.

Molecular Properties

Compound Name5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline
PubChem CID123197246
Molecular FormulaC21H22FN3
Molecular Weight335.43 g/mol
Exact Mass335.18
IUPAC Name5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline
SMILESCc1ccn2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnc12
InChIInChI=1S/C21H22FN3/c1-13-9-10-25-12-14(11-23-19(13)25)18-15-7-6-8-16(22)17(15)20(2,3)21(4,5)24-18/h6-12H,1-5H3
InChIKeyUBVKPCIUNHSETL-UHFFFAOYSA-N
XLogP4.69
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
5-fluoro-1-imidazo[1,2-a]pyridin-3-yl-3,3,4,4-tetramethylisoquinoline
CID 135306253
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
5-fluoro-3,3,4,4-tetramethyl-1-(6-methylpyrrolo[1,2-b]pyridazin-3-yl)isoquinoline
CID 118302964
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)imidazo[1,2-a]pyridine-8-carbonitrile
CID 135306228
5-fluoro-1-imidazo[1,2-a]pyrimidin-6-yl-3,3-dimethyl-4H-isoquinoline
CID 126682282
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
CID 138617290
5-fluoro-1-(7-methoxypyrrolo[1,2-b]pyridazin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 118302977
3,3,4,4-tetramethyl-1-(8-methylimidazo[1,2-a]pyridin-3-yl)isoquinoline
CID 135306256
5-fluoro-3,3,4,4-tetramethyl-1-pyrrolo[1,2-b]pyridazin-3-ylisoquinoline;trifluoromethanesulfonic acid
CID 159589570
1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
5-fluoro-1-(6-fluoro-2-methylindazol-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 138617281

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline?
The IUPAC name of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline (CID 123197246) is 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline.
What is the SMILES notation for 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline?
The canonical SMILES for 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline is Cc1ccn2cc(C3=NC(C)(C)C(C)(C)c4c(F)cccc43)cnc12.
What is the InChIKey of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline?
The InChIKey is UBVKPCIUNHSETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3/c1-13-9-10-25-12-14(11-23-19(13)25)18-15-7-6-8-16(22)17(15)20(2,3)21(4,5)24-18/h6-12H,1-5H3.
What are the key properties of 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline?
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline has a molecular weight of 335.43 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3,3,4,4-tetramethyl-1-(8-methylpyrrolo[1,2-a]pyrimidin-3-yl)isoquinoline is sourced from PubChem (CID 123197246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).