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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).