3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline

C20H16F3N3 — CID 135153033

IUPAC3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
SMILESCCC1(C)N=C(c2cc3cccc(F)c3nn2)c2ccccc2C1(F)F
InChIInChI=1S/C20H16F3N3/c1-3-19(2)20(22,23)14-9-5-4-8-13(14)18(24-19)16-11-12-7-6-10-15(21)17(12)26-25-16/h4-11H,3H2,1-2H3
InChIKeyVISIKEVXFSHMHJ-UHFFFAOYSA-N
MW355.36 g/mol
LogP4.88
Rot. Bonds2

About 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline

3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline (PubChem CID 135153033) has the molecular formula C20H16F3N3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline.

Molecular Properties

Compound Name3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
PubChem CID135153033
Molecular FormulaC20H16F3N3
Molecular Weight355.36 g/mol
Exact Mass355.13
IUPAC Name3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
SMILESCCC1(C)N=C(c2cc3cccc(F)c3nn2)c2ccccc2C1(F)F
InChIInChI=1S/C20H16F3N3/c1-3-19(2)20(22,23)14-9-5-4-8-13(14)18(24-19)16-11-12-7-6-10-15(21)17(12)26-25-16/h4-11H,3H2,1-2H3
InChIKeyVISIKEVXFSHMHJ-UHFFFAOYSA-N
XLogP4.88
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.88
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
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
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
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
3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline
CID 135153192
8-methyl-3-[3,3,4,4-tetramethyl-6-(trifluoromethyl)isoquinolin-1-yl]cinnoline
CID 135152502
3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153031
5-fluoro-3,3,4,4-tetramethyl-1-(8-methylquinolin-3-yl)isoquinoline
CID 23160741
4-(8-fluoroquinolin-3-yl)-2,2-dimethyl-1,3-benzothiazine
CID 165392471
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-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline?
The IUPAC name of 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline (CID 135153033) is 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline.
What is the SMILES notation for 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline?
The canonical SMILES for 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline is CCC1(C)N=C(c2cc3cccc(F)c3nn2)c2ccccc2C1(F)F.
What is the InChIKey of 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline?
The InChIKey is VISIKEVXFSHMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3/c1-3-19(2)20(22,23)14-9-5-4-8-13(14)18(24-19)16-11-12-7-6-10-15(21)17(12)26-25-16/h4-11H,3H2,1-2H3.
What are the key properties of 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline?
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline has a molecular weight of 355.36 g/mol, XLogP of 4.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline is sourced from PubChem (CID 135153033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).