3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline

C20H17ClFN3 — CID 135153141

IUPAC3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
SMILESCC1c2c(Cl)cccc2C(c2cc3cccc(F)c3nn2)=NC1(C)C
InChIInChI=1S/C20H17ClFN3/c1-11-17-13(7-5-8-14(17)21)19(23-20(11,2)3)16-10-12-6-4-9-15(22)18(12)25-24-16/h4-11H,1-3H3
InChIKeyACSCGQXOZPBWQM-UHFFFAOYSA-N
MW353.83 g/mol
LogP5.16
Rot. Bonds1

About 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline

3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline (PubChem CID 135153141) has the molecular formula C20H17ClFN3 and a molecular weight of 353.83 g/mol. Its IUPAC name is 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline.

Molecular Properties

Compound Name3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
PubChem CID135153141
Molecular FormulaC20H17ClFN3
Molecular Weight353.83 g/mol
Exact Mass353.11
IUPAC Name3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
SMILESCC1c2c(Cl)cccc2C(c2cc3cccc(F)c3nn2)=NC1(C)C
InChIInChI=1S/C20H17ClFN3/c1-11-17-13(7-5-8-14(17)21)19(23-20(11,2)3)16-10-12-6-4-9-15(22)18(12)25-24-16/h4-11H,1-3H3
InChIKeyACSCGQXOZPBWQM-UHFFFAOYSA-N
XLogP5.16
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.83
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
CID 135152557
8-fluoro-3-(3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152854
3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
CID 135152423
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135153771
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033
3-(5,7-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152673
8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline
CID 135152876
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
4-(8-fluoroquinolin-3-yl)-1,2,2-trimethylquinazoline
CID 167451965
3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline
CID 135153192
3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine
CID 135152942

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline?
The IUPAC name of 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline (CID 135153141) is 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline.
What is the SMILES notation for 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline?
The canonical SMILES for 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline is CC1c2c(Cl)cccc2C(c2cc3cccc(F)c3nn2)=NC1(C)C.
What is the InChIKey of 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline?
The InChIKey is ACSCGQXOZPBWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN3/c1-11-17-13(7-5-8-14(17)21)19(23-20(11,2)3)16-10-12-6-4-9-15(22)18(12)25-24-16/h4-11H,1-3H3.
What are the key properties of 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline?
3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline has a molecular weight of 353.83 g/mol, XLogP of 5.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline is sourced from PubChem (CID 135153141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).