8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline

C22H20F3N3 — CID 135152876

IUPAC8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline
SMILESCc1cccc2cc(C3=NC(C)(C)C(C)c4cc(C(F)(F)F)ccc43)nnc12
InChIInChI=1S/C22H20F3N3/c1-12-6-5-7-14-10-18(27-28-19(12)14)20-16-9-8-15(22(23,24)25)11-17(16)13(2)21(3,4)26-20/h5-11,13H,1-4H3
InChIKeyBMUWBOBREGTKIC-UHFFFAOYSA-N
MW383.42 g/mol
LogP5.69
Rot. Bonds1

About 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline

8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline (PubChem CID 135152876) has the molecular formula C22H20F3N3 and a molecular weight of 383.42 g/mol. Its IUPAC name is 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline.

Molecular Properties

Compound Name8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline
PubChem CID135152876
Molecular FormulaC22H20F3N3
Molecular Weight383.42 g/mol
Exact Mass383.16
IUPAC Name8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline
SMILESCc1cccc2cc(C3=NC(C)(C)C(C)c4cc(C(F)(F)F)ccc43)nnc12
InChIInChI=1S/C22H20F3N3/c1-12-6-5-7-14-10-18(27-28-19(12)14)20-16-9-8-15(22(23,24)25)11-17(16)13(2)21(3,4)26-20/h5-11,13H,1-4H3
InChIKeyBMUWBOBREGTKIC-UHFFFAOYSA-N
XLogP5.69
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.42
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-methyl-3-[3,3,4,4-tetramethyl-6-(trifluoromethyl)isoquinolin-1-yl]cinnoline
CID 135152502
3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
CID 135152557
3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
CID 135153141
3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135153771
3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
CID 135152423
2-(2-fluoro-3-methylphenyl)-4-(trifluoromethyl)phenol
CID 172879488
8-[2-methyl-4-(trifluoromethyl)phenyl]quinoline
CID 126516375
1-N-[3,5-bis(trifluoromethyl)phenyl]-2-N-(2,6-dimethylphenyl)acenaphthylene-1,2-diimine
CID 102526185
2-methyl-4-[2-methyl-4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 70317978
2-methyl-4-(trifluoromethyl)-1-[3-(trifluoromethyl)phenyl]benzene
CID 134627753
2-(2-methylphenyl)-5-(trifluoromethyl)aniline
CID 114043492
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104

Frequently Asked Questions

What is the IUPAC name of 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline?
The IUPAC name of 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline (CID 135152876) is 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline.
What is the SMILES notation for 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline?
The canonical SMILES for 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline is Cc1cccc2cc(C3=NC(C)(C)C(C)c4cc(C(F)(F)F)ccc43)nnc12.
What is the InChIKey of 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline?
The InChIKey is BMUWBOBREGTKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3/c1-12-6-5-7-14-10-18(27-28-19(12)14)20-16-9-8-15(22(23,24)25)11-17(16)13(2)21(3,4)26-20/h5-11,13H,1-4H3.
What are the key properties of 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline?
8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline has a molecular weight of 383.42 g/mol, XLogP of 5.69, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline is sourced from PubChem (CID 135152876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).