3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline

C19H13ClF3N3 — CID 135152423

IUPAC3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
SMILESCC1(C)N=C(c2cc3cccc(F)c3nn2)c2cccc(Cl)c2C1(F)F
InChIInChI=1S/C19H13ClF3N3/c1-18(2)19(22,23)15-11(6-4-7-12(15)20)17(24-18)14-9-10-5-3-8-13(21)16(10)26-25-14/h3-9H,1-2H3
InChIKeyVAZHAKDKTBPOEO-UHFFFAOYSA-N
MW375.78 g/mol
LogP5.14
Rot. Bonds1

About 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline

3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline (PubChem CID 135152423) has the molecular formula C19H13ClF3N3 and a molecular weight of 375.78 g/mol. Its IUPAC name is 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline.

Molecular Properties

Compound Name3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
PubChem CID135152423
Molecular FormulaC19H13ClF3N3
Molecular Weight375.78 g/mol
Exact Mass375.08
IUPAC Name3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline
SMILESCC1(C)N=C(c2cc3cccc(F)c3nn2)c2cccc(Cl)c2C1(F)F
InChIInChI=1S/C19H13ClF3N3/c1-18(2)19(22,23)15-11(6-4-7-12(15)20)17(24-18)14-9-10-5-3-8-13(21)16(10)26-25-14/h3-9H,1-2H3
InChIKeyVAZHAKDKTBPOEO-UHFFFAOYSA-N
XLogP5.14
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.78
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

8-fluoro-3-(5-fluoro-3,3,4,4-tetramethylisoquinolin-1-yl)cinnoline
CID 135152450
3-(3-ethyl-4,4-difluoro-3-methylisoquinolin-1-yl)-8-fluorocinnoline
CID 135153033
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-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)pyrido[3,2-c]pyridazine
CID 135152942
8-fluoro-3-(3,3,4-trimethyl-4H-isoquinolin-1-yl)cinnoline
CID 135152854
3-(5-fluoro-3,3,4-trimethyl-4H-isoquinolin-1-yl)-8-methylcinnoline
CID 135152557
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
3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153202
1-(7-chloro-2-methylindazol-3-yl)-5-fluoro-3,3,4,4-tetramethylisoquinoline
CID 138617268
8-methyl-3-[3,3,4-trimethyl-6-(trifluoromethyl)-4H-isoquinolin-1-yl]cinnoline
CID 135152876

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline?
The IUPAC name of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline (CID 135152423) is 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline.
What is the SMILES notation for 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline?
The canonical SMILES for 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline is CC1(C)N=C(c2cc3cccc(F)c3nn2)c2cccc(Cl)c2C1(F)F.
What is the InChIKey of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline?
The InChIKey is VAZHAKDKTBPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3/c1-18(2)19(22,23)15-11(6-4-7-12(15)20)17(24-18)14-9-10-5-3-8-13(21)16(10)26-25-14/h3-9H,1-2H3.
What are the key properties of 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline?
3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline has a molecular weight of 375.78 g/mol, XLogP of 5.14, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluorocinnoline is sourced from PubChem (CID 135152423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).