3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline

C20H17F2N3 — CID 135153771

IUPAC3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
SMILESCC1c2c(ccc(F)c2F)C(c2cc3ccccc3nn2)=NC1(C)C
InChIInChI=1S/C20H17F2N3/c1-11-17-13(8-9-14(21)18(17)22)19(23-20(11,2)3)16-10-12-6-4-5-7-15(12)24-25-16/h4-11H,1-3H3
InChIKeyXMMXURQRKGHKSJ-UHFFFAOYSA-N
MW337.37 g/mol
LogP4.64
Rot. Bonds1

About 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline

3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline (PubChem CID 135153771) has the molecular formula C20H17F2N3 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline.

Molecular Properties

Compound Name3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
PubChem CID135153771
Molecular FormulaC20H17F2N3
Molecular Weight337.37 g/mol
Exact Mass337.14
IUPAC Name3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
SMILESCC1c2c(ccc(F)c2F)C(c2cc3ccccc3nn2)=NC1(C)C
InChIInChI=1S/C20H17F2N3/c1-11-17-13(8-9-14(21)18(17)22)19(23-20(11,2)3)16-10-12-6-4-5-7-15(12)24-25-16/h4-11H,1-3H3
InChIKeyXMMXURQRKGHKSJ-UHFFFAOYSA-N
XLogP4.64
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(5,7-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152673
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-(4,4,5-trifluoro-3,3-dimethylisoquinolin-1-yl)cinnoline
CID 135153104
3-(4,5-dibromo-3-ethyl-3-methyl-4H-isoquinolin-1-yl)cinnoline
CID 135153192
3-cinnolin-3-ylcinnoline
CID 12908797
8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline
CID 135152876
5,6-difluoro-3,3,4,4-tetramethyl-1-quinolin-2-ylisoquinoline
CID 135152763
8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
3,3,4-trimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160875
1,2,2,4-tetramethyl-1H-benzo[f]isoquinoline
CID 3130838
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline?
The IUPAC name of 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline (CID 135153771) is 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline.
What is the SMILES notation for 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline?
The canonical SMILES for 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline is CC1c2c(ccc(F)c2F)C(c2cc3ccccc3nn2)=NC1(C)C.
What is the InChIKey of 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline?
The InChIKey is XMMXURQRKGHKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3/c1-11-17-13(8-9-14(21)18(17)22)19(23-20(11,2)3)16-10-12-6-4-5-7-15(12)24-25-16/h4-11H,1-3H3.
What are the key properties of 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline?
3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline has a molecular weight of 337.37 g/mol, XLogP of 4.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-difluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline is sourced from PubChem (CID 135153771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).