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

C20H18ClFN4 — CID 135153202

IUPAC3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCC1(C)N=C(c2nnc3c(F)cccc3n2)c2ccc(Cl)cc2C1(C)C
InChIInChI=1S/C20H18ClFN4/c1-19(2)13-10-11(21)8-9-12(13)16(24-20(19,3)4)18-23-15-7-5-6-14(22)17(15)25-26-18/h5-10H,1-4H3
InChIKeyMCVSYZNWMWNLLA-UHFFFAOYSA-N
MW368.84 g/mol
LogP4.72
Rot. Bonds1

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

3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (PubChem CID 135153202) has the molecular formula C20H18ClFN4 and a molecular weight of 368.84 g/mol. Its IUPAC name is 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
PubChem CID135153202
Molecular FormulaC20H18ClFN4
Molecular Weight368.84 g/mol
Exact Mass368.12
IUPAC Name3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
SMILESCC1(C)N=C(c2nnc3c(F)cccc3n2)c2ccc(Cl)cc2C1(C)C
InChIInChI=1S/C20H18ClFN4/c1-19(2)13-10-11(21)8-9-12(13)16(24-20(19,3)4)18-23-15-7-5-6-14(22)17(15)25-26-18/h5-10H,1-4H3
InChIKeyMCVSYZNWMWNLLA-UHFFFAOYSA-N
XLogP4.72
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The IUPAC name of 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine (CID 135153202) is 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine.
What is the SMILES notation for 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The canonical SMILES for 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is CC1(C)N=C(c2nnc3c(F)cccc3n2)c2ccc(Cl)cc2C1(C)C.
What is the InChIKey of 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
The InChIKey is MCVSYZNWMWNLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4/c1-19(2)13-10-11(21)8-9-12(13)16(24-20(19,3)4)18-23-15-7-5-6-14(22)17(15)25-26-18/h5-10H,1-4H3.
What are the key properties of 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine?
3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine has a molecular weight of 368.84 g/mol, XLogP of 4.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine is sourced from PubChem (CID 135153202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).