5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine

C20H20FN5O2 — CID 112958841

IUPAC5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
SMILESCOc1cc2c(cc1OC)CN(c1cnnc(Nc3cccc(F)c3)n1)CC2
InChIInChI=1S/C20H20FN5O2/c1-27-17-8-13-6-7-26(12-14(13)9-18(17)28-2)19-11-22-25-20(24-19)23-16-5-3-4-15(21)10-16/h3-5,8-11H,6-7,12H2,1-2H3,(H,23,24,25)
InChIKeyZHMJXLRWUGLMPT-UHFFFAOYSA-N
MW381.41 g/mol
LogP3.33
Rot. Bonds5

About 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine (PubChem CID 112958841) has the molecular formula C20H20FN5O2 and a molecular weight of 381.41 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
PubChem CID112958841
Molecular FormulaC20H20FN5O2
Molecular Weight381.41 g/mol
Exact Mass381.16
IUPAC Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
SMILESCOc1cc2c(cc1OC)CN(c1cnnc(Nc3cccc(F)c3)n1)CC2
InChIInChI=1S/C20H20FN5O2/c1-27-17-8-13-6-7-26(12-14(13)9-18(17)28-2)19-11-22-25-20(24-19)23-16-5-3-4-15(21)10-16/h3-5,8-11H,6-7,12H2,1-2H3,(H,23,24,25)
InChIKeyZHMJXLRWUGLMPT-UHFFFAOYSA-N
XLogP3.33
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine with MolForge

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Related Compounds

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
CID 112949741
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948751
N-cyclohexyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112942438
N-(3-fluorophenyl)-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112958087
N-(3,4-difluorophenyl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine
CID 112899633
N-(3-fluorophenyl)-5-(4-pyridin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112957921
3-[[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]amino]benzonitrile
CID 112899630
4-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-6-methylpyrimidin-2-amine
CID 112920388
3-[[5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112953224
N-(5-chloro-2-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953167
N-(3-methoxyphenyl)-5-[4-(2-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112957363
N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112958886

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine?
The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine (CID 112958841) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine is COc1cc2c(cc1OC)CN(c1cnnc(Nc3cccc(F)c3)n1)CC2.
What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine?
The InChIKey is ZHMJXLRWUGLMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O2/c1-27-17-8-13-6-7-26(12-14(13)9-18(17)28-2)19-11-22-25-20(24-19)23-16-5-3-4-15(21)10-16/h3-5,8-11H,6-7,12H2,1-2H3,(H,23,24,25).
What are the key properties of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine?
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine has a molecular weight of 381.41 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine is sourced from PubChem (CID 112958841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).