3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine

C18H12ClF3N4 — CID 135153031

IUPAC3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCC1(C)N=C(c2nnc3c(F)cccc3n2)c2ccc(Cl)cc2C1(F)F
InChIInChI=1S/C18H12ClF3N4/c1-17(2)18(21,22)11-8-9(19)6-7-10(11)14(24-17)16-23-13-5-3-4-12(20)15(13)25-26-16/h3-8H,1-2H3
InChIKeyNWLUDWAGNBMVEQ-UHFFFAOYSA-N
MW376.77 g/mol
LogP4.54
Rot. Bonds1

About 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine

3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (PubChem CID 135153031) has the molecular formula C18H12ClF3N4 and a molecular weight of 376.77 g/mol. Its IUPAC name is 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
PubChem CID135153031
Molecular FormulaC18H12ClF3N4
Molecular Weight376.77 g/mol
Exact Mass376.07
IUPAC Name3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCC1(C)N=C(c2nnc3c(F)cccc3n2)c2ccc(Cl)cc2C1(F)F
InChIInChI=1S/C18H12ClF3N4/c1-17(2)18(21,22)11-8-9(19)6-7-10(11)14(24-17)16-23-13-5-3-4-12(20)15(13)25-26-16/h3-8H,1-2H3
InChIKeyNWLUDWAGNBMVEQ-UHFFFAOYSA-N
XLogP4.54
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine 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-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The IUPAC name of 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (CID 135153031) is 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.
What is the SMILES notation for 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The canonical SMILES for 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is CC1(C)N=C(c2nnc3c(F)cccc3n2)c2ccc(Cl)cc2C1(F)F.
What is the InChIKey of 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The InChIKey is NWLUDWAGNBMVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N4/c1-17(2)18(21,22)11-8-9(19)6-7-10(11)14(24-17)16-23-13-5-3-4-12(20)15(13)25-26-16/h3-8H,1-2H3.
What are the key properties of 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine has a molecular weight of 376.77 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is sourced from PubChem (CID 135153031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).