3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine

C20H19FN4 — CID 135152416

IUPAC3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine
SMILESCc1ccc2nnc(C3=NC(C)(C)Cc4cc(F)ccc43)nc2c1C
InChIInChI=1S/C20H19FN4/c1-11-5-8-16-17(12(11)2)22-19(25-24-16)18-15-7-6-14(21)9-13(15)10-20(3,4)23-18/h5-9H,10H2,1-4H3
InChIKeyUSMVZYXSCVCNJO-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.95
Rot. Bonds1

About 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine

3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine (PubChem CID 135152416) has the molecular formula C20H19FN4 and a molecular weight of 334.40 g/mol. Its IUPAC name is 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine
PubChem CID135152416
Molecular FormulaC20H19FN4
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine
SMILESCc1ccc2nnc(C3=NC(C)(C)Cc4cc(F)ccc43)nc2c1C
InChIInChI=1S/C20H19FN4/c1-11-5-8-16-17(12(11)2)22-19(25-24-16)18-15-7-6-14(21)9-13(15)10-20(3,4)23-18/h5-9H,10H2,1-4H3
InChIKeyUSMVZYXSCVCNJO-UHFFFAOYSA-N
XLogP3.95
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine?
The IUPAC name of 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine (CID 135152416) is 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine.
What is the SMILES notation for 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine?
The canonical SMILES for 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine is Cc1ccc2nnc(C3=NC(C)(C)Cc4cc(F)ccc43)nc2c1C.
What is the InChIKey of 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine?
The InChIKey is USMVZYXSCVCNJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4/c1-11-5-8-16-17(12(11)2)22-19(25-24-16)18-15-7-6-14(21)9-13(15)10-20(3,4)23-18/h5-9H,10H2,1-4H3.
What are the key properties of 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine?
3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine has a molecular weight of 334.40 g/mol, XLogP of 3.95, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-3,3-dimethyl-4H-isoquinolin-1-yl)-5,6-dimethyl-1,2,4-benzotriazine is sourced from PubChem (CID 135152416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).