3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine

C20H17F3N4O — CID 135152953

IUPAC3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine
SMILESCc1cccc2nc(C3=NC(C)(C)Cc4cc(OC(F)(F)F)ccc43)nnc12
InChIInChI=1S/C20H17F3N4O/c1-11-5-4-6-15-16(11)26-27-18(24-15)17-14-8-7-13(28-20(21,22)23)9-12(14)10-19(2,3)25-17/h4-9H,10H2,1-3H3
InChIKeyRDPOGPWCVCVRBP-UHFFFAOYSA-N
MW386.38 g/mol
LogP4.40
Rot. Bonds2

About 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine

3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine (PubChem CID 135152953) has the molecular formula C20H17F3N4O and a molecular weight of 386.38 g/mol. Its IUPAC name is 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine.

Molecular Properties

Compound Name3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine
PubChem CID135152953
Molecular FormulaC20H17F3N4O
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine
SMILESCc1cccc2nc(C3=NC(C)(C)Cc4cc(OC(F)(F)F)ccc43)nnc12
InChIInChI=1S/C20H17F3N4O/c1-11-5-4-6-15-16(11)26-27-18(24-15)17-14-8-7-13(28-20(21,22)23)9-12(14)10-19(2,3)25-17/h4-9H,10H2,1-3H3
InChIKeyRDPOGPWCVCVRBP-UHFFFAOYSA-N
XLogP4.40
TPSA60.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-bromo-3,3-dimethyl-4H-isoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135152518
3-(6-chloro-3,3,4,4-tetramethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153202
3-(6-chloro-4,4-difluoro-3,3-dimethylisoquinolin-1-yl)-8-fluoro-1,2,4-benzotriazine
CID 135153031
1-methyl-7-(trifluoromethoxy)naphthalene
CID 118830496
1-methyl-2-(2-methylphenyl)-4-(trifluoromethoxy)benzene
CID 143206169
6-fluoro-3,3-dimethyl-1-quinolin-3-yl-4H-isoquinoline
CID 23160905
2-(3,3-dimethyl-4H-isoquinolin-1-yl)-1-[4-(trifluoromethoxy)phenyl]ethanone
CID 90718715
2-methyl-6-[2-methyl-5-(trifluoromethoxy)phenyl]pyridine
CID 162575936
2,2-dimethyl-4-pyridin-2-yl-6-(trifluoromethoxy)-1,3-benzoxazine
CID 10710946
2-methoxy-7-(trifluoromethoxy)-9,10-dihydrophenanthrene
CID 18377970
2-methyl-4-[2-methyl-4-(trifluoromethoxy)phenyl]-1H-indene
CID 173192525
1-methyl-2-[3-(trifluoromethoxy)phenyl]benzene
CID 18715807

Frequently Asked Questions

What is the IUPAC name of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine?
The IUPAC name of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine (CID 135152953) is 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine.
What is the SMILES notation for 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine?
The canonical SMILES for 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine is Cc1cccc2nc(C3=NC(C)(C)Cc4cc(OC(F)(F)F)ccc43)nnc12.
What is the InChIKey of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine?
The InChIKey is RDPOGPWCVCVRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O/c1-11-5-4-6-15-16(11)26-27-18(24-15)17-14-8-7-13(28-20(21,22)23)9-12(14)10-19(2,3)25-17/h4-9H,10H2,1-3H3.
What are the key properties of 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine?
3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine has a molecular weight of 386.38 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3-dimethyl-6-(trifluoromethoxy)-4H-isoquinolin-1-yl]-8-methyl-1,2,4-benzotriazine is sourced from PubChem (CID 135152953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).