8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline

C21H19F2N3 — CID 135152450

IUPAC8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
SMILESCC1(C)N=C(c2cc3cccc(F)c3nn2)c2cccc(F)c2C1(C)C
InChIInChI=1S/C21H19F2N3/c1-20(2)17-13(8-6-9-14(17)22)19(24-21(20,3)4)16-11-12-7-5-10-15(23)18(12)26-25-16/h5-11H,1-4H3
InChIKeyFRCSUHYJVNYYKK-UHFFFAOYSA-N
MW351.40 g/mol
LogP4.82
Rot. Bonds1

About 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline

8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline (PubChem CID 135152450) has the molecular formula C21H19F2N3 and a molecular weight of 351.40 g/mol. Its IUPAC name is 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline.

Molecular Properties

Compound Name8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
PubChem CID135152450
Molecular FormulaC21H19F2N3
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
SMILESCC1(C)N=C(c2cc3cccc(F)c3nn2)c2cccc(F)c2C1(C)C
InChIInChI=1S/C21H19F2N3/c1-20(2)17-13(8-6-9-14(17)22)19(24-21(20,3)4)16-11-12-7-5-10-15(23)18(12)26-25-16/h5-11H,1-4H3
InChIKeyFRCSUHYJVNYYKK-UHFFFAOYSA-N
XLogP4.82
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
CID 135152423
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033
8-fluoro-3-(3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152854
3-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
3-(5-chloro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-fluorocinnoline
CID 135153141
3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
CID 135152557
8-methyl-3-[3,3,4,4-tetramethyl-6-(trifluoromethyl)isoquinolin-1-yl]cinnoline
CID 135152502
3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)-7-methyl-2,1-benzothiazole
CID 138617290
5-fluoro-1-(6-fluoroquinolin-3-yl)-3,3,4,4-tetramethylisoquinoline
CID 23160881
5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline
CID 135152763
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 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline?
The IUPAC name of 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline (CID 135152450) is 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline.
What is the SMILES notation for 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline?
The canonical SMILES for 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline is CC1(C)N=C(c2cc3cccc(F)c3nn2)c2cccc(F)c2C1(C)C.
What is the InChIKey of 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline?
The InChIKey is FRCSUHYJVNYYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3/c1-20(2)17-13(8-6-9-14(17)22)19(24-21(20,3)4)16-11-12-7-5-10-15(23)18(12)26-25-16/h5-11H,1-4H3.
What are the key properties of 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline?
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline has a molecular weight of 351.40 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline is sourced from PubChem (CID 135152450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).