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

C21H22FN5O2 — CID 112949741

IUPAC5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1cc2c(cc1OC)CN(c1cnnc(NCc3ccccc3F)n1)CC2
InChIInChI=1S/C21H22FN5O2/c1-28-18-9-14-7-8-27(13-16(14)10-19(18)29-2)20-12-24-26-21(25-20)23-11-15-5-3-4-6-17(15)22/h3-6,9-10,12H,7-8,11,13H2,1-2H3,(H,23,25,26)
InChIKeyDHEXYIXZRQGJDK-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.20
Rot. Bonds6

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

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine (PubChem CID 112949741) has the molecular formula C21H22FN5O2 and a molecular weight of 395.44 g/mol. Its IUPAC name is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
PubChem CID112949741
Molecular FormulaC21H22FN5O2
Molecular Weight395.44 g/mol
Exact Mass395.18
IUPAC Name5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine
SMILESCOc1cc2c(cc1OC)CN(c1cnnc(NCc3ccccc3F)n1)CC2
InChIInChI=1S/C21H22FN5O2/c1-28-18-9-14-7-8-27(13-16(14)10-19(18)29-2)20-12-24-26-21(25-20)23-11-15-5-3-4-6-17(15)22/h3-6,9-10,12H,7-8,11,13H2,1-2H3,(H,23,25,26)
InChIKeyDHEXYIXZRQGJDK-UHFFFAOYSA-N
XLogP3.20
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methylphenyl)methyl]-1,2,4-triazin-3-amine
CID 112948751
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(3-fluorophenyl)-1,2,4-triazin-3-amine
CID 112958841
5-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-methoxyphenyl)methyl]-1,2,4-triazin-3-amine
CID 112951171
N-cyclohexyl-5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112942438
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]quinoline-4-carboxamide
CID 46091069
N-[(2-fluorophenyl)methyl]-5-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112949737
N-(2,6-difluorophenyl)-3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-5-amine
CID 112958886
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-fluorophenyl)pyrimidin-2-amine
CID 112899619
N-[(2-methoxyphenyl)methyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950896
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-methylphenyl)methyl]pyrimidin-4-amine
CID 112858927
N-(5-chloro-2-methoxyphenyl)-5-(3,4-dihydro-1H-isoquinolin-2-yl)-1,2,4-triazin-3-amine
CID 112953167
4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(4-fluorophenyl)methyl]pyrimidin-2-amine
CID 112891558

Frequently Asked Questions

What is the IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
The IUPAC name of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine (CID 112949741) is 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
The canonical SMILES for 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine is COc1cc2c(cc1OC)CN(c1cnnc(NCc3ccccc3F)n1)CC2.
What is the InChIKey of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
The InChIKey is DHEXYIXZRQGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O2/c1-28-18-9-14-7-8-27(13-16(14)10-19(18)29-2)20-12-24-26-21(25-20)23-11-15-5-3-4-6-17(15)22/h3-6,9-10,12H,7-8,11,13H2,1-2H3,(H,23,25,26).
What are the key properties of 5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine?
5-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine has a molecular weight of 395.44 g/mol, XLogP of 3.20, 6 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-[(2-fluorophenyl)methyl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 112949741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).