3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline

C21H20FN3 — CID 135152557

IUPAC3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
SMILESCc1cccc2cc(C3=NC(C)(C)C(C)c4c(F)cccc43)nnc12
InChIInChI=1S/C21H20FN3/c1-12-7-5-8-14-11-17(24-25-19(12)14)20-15-9-6-10-16(22)18(15)13(2)21(3,4)23-20/h5-11,13H,1-4H3
InChIKeyOGNLATFHRJYBMX-UHFFFAOYSA-N
MW333.41 g/mol
LogP4.81
Rot. Bonds1

About 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline

3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline (PubChem CID 135152557) has the molecular formula C21H20FN3 and a molecular weight of 333.41 g/mol. Its IUPAC name is 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline.

Molecular Properties

Compound Name3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
PubChem CID135152557
Molecular FormulaC21H20FN3
Molecular Weight333.41 g/mol
Exact Mass333.16
IUPAC Name3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
SMILESCc1cccc2cc(C3=NC(C)(C)C(C)c4c(F)cccc43)nnc12
InChIInChI=1S/C21H20FN3/c1-12-7-5-8-14-11-17(24-25-19(12)14)20-15-9-6-10-16(22)18(15)13(2)21(3,4)23-20/h5-11,13H,1-4H3
InChIKeyOGNLATFHRJYBMX-UHFFFAOYSA-N
XLogP4.81
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
CID 135153141
8-fluoro-3-(3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152854
8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline
CID 135152876
3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135153771
3-(5,7-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152673
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033
3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
CID 135152423
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
6-(3,3,4,5-tetramethyl-4H-isoquinolin-1-yl)quinoxaline
CID 135152874
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
2-(2-fluorophenyl)-1,3-dimethylbenzene
CID 22075461

Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline?
The IUPAC name of 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline (CID 135152557) is 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline.
What is the SMILES notation for 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline?
The canonical SMILES for 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline is Cc1cccc2cc(C3=NC(C)(C)C(C)c4c(F)cccc43)nnc12.
What is the InChIKey of 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline?
The InChIKey is OGNLATFHRJYBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN3/c1-12-7-5-8-14-11-17(24-25-19(12)14)20-15-9-6-10-16(22)18(15)13(2)21(3,4)23-20/h5-11,13H,1-4H3.
What are the key properties of 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline?
3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline has a molecular weight of 333.41 g/mol, XLogP of 4.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline is sourced from PubChem (CID 135152557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).