2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride

C18H20ClFN6O3 — CID 120884197

IUPAC2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
SMILESCl.Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1F)CCNC3)c(=O)n2C
InChIInChI=1S/C18H19FN6O3.ClH/c1-23-9-21-16-15(23)17(27)25(18(28)24(16)2)8-13(26)22-12-4-3-10-7-20-6-5-11(10)14(12)19;/h3-4,9,20H,5-8H2,1-2H3,(H,22,26);1H
InChIKeyRSWUFMBGRYSLGS-UHFFFAOYSA-N
MW422.85 g/mol
LogP0.28
Rot. Bonds3

About 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride (PubChem CID 120884197) has the molecular formula C18H20ClFN6O3 and a molecular weight of 422.85 g/mol. Its IUPAC name is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
PubChem CID120884197
Molecular FormulaC18H20ClFN6O3
Molecular Weight422.85 g/mol
Exact Mass422.13
IUPAC Name2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
SMILESCl.Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1F)CCNC3)c(=O)n2C
InChIInChI=1S/C18H19FN6O3.ClH/c1-23-9-21-16-15(23)17(27)25(18(28)24(16)2)8-13(26)22-12-4-3-10-7-20-6-5-11(10)14(12)19;/h3-4,9,20H,5-8H2,1-2H3,(H,22,26);1H
InChIKeyRSWUFMBGRYSLGS-UHFFFAOYSA-N
XLogP0.28
TPSA102.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.85
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride with MolForge

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Related Compounds

2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-2-methylphenyl)acetamide
CID 26696603
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(3-nitro-1,2,4-triazol-1-yl)acetamide
CID 120882278
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 120881923
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-phenylphenyl)acetamide
CID 26727406
2-(4-ethylpiperazin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120883660
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperazin-1-ylethyl)acetamide
CID 119444940
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-pyrazol-1-ylacetamide
CID 120882854
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,5-trimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-7-carboxamide;dihydrochloride
CID 120883227
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(3,5-dimethylphenyl)acetamide
CID 26696316
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(2-piperidin-1-ylsulfonylphenyl)acetamide
CID 55919558
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-[(3-fluorophenyl)methyl]acetamide
CID 55576879

Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The IUPAC name of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride (CID 120884197) is 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride is Cl.Cn1cnc2c1c(=O)n(CC(=O)Nc1ccc3c(c1F)CCNC3)c(=O)n2C.
What is the InChIKey of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The InChIKey is RSWUFMBGRYSLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O3.ClH/c1-23-9-21-16-15(23)17(27)25(18(28)24(16)2)8-13(26)22-12-4-3-10-7-20-6-5-11(10)14(12)19;/h3-4,9,20H,5-8H2,1-2H3,(H,22,26);1H.
What are the key properties of 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride has a molecular weight of 422.85 g/mol, XLogP of 0.28, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dimethyl-2,6-dioxopurin-1-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride is sourced from PubChem (CID 120884197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).