3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride

C23H29ClFN3O2 — CID 120883477

IUPAC3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride
SMILESCN(CC(C)(C)C)C(=O)c1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl
InChIInChI=1S/C23H28FN3O2.ClH/c1-23(2,3)14-27(4)22(29)16-7-5-6-15(12-16)21(28)26-19-9-8-17-13-25-11-10-18(17)20(19)24;/h5-9,12,25H,10-11,13-14H2,1-4H3,(H,26,28);1H
InChIKeyKJJMASVGCLBBNH-UHFFFAOYSA-N
MW433.96 g/mol
LogP4.26
Rot. Bonds4

About 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride

3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride (PubChem CID 120883477) has the molecular formula C23H29ClFN3O2 and a molecular weight of 433.96 g/mol. Its IUPAC name is 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride.

Molecular Properties

Compound Name3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride
PubChem CID120883477
Molecular FormulaC23H29ClFN3O2
Molecular Weight433.96 g/mol
Exact Mass433.19
IUPAC Name3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride
SMILESCN(CC(C)(C)C)C(=O)c1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl
InChIInChI=1S/C23H28FN3O2.ClH/c1-23(2,3)14-27(4)22(29)16-7-5-6-15(12-16)21(28)26-19-9-8-17-13-25-11-10-18(17)20(19)24;/h5-9,12,25H,10-11,13-14H2,1-4H3,(H,26,28);1H
InChIKeyKJJMASVGCLBBNH-UHFFFAOYSA-N
XLogP4.26
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.96
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride with MolForge

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Related Compounds

3-(ethylsulfamoyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120881911
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propylsulfonylamino)benzamide
CID 120881058
2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)pyridine-4-carboxamide;dihydrochloride
CID 120881367
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(propan-2-ylcarbamoylamino)benzamide;hydrochloride
CID 120882547
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
3,5-diacetamido-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide
CID 120881524
4-N-ethyl-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-N-propylbenzene-1,4-dicarboxamide
CID 120881228
4-fluoro-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(methylsulfanylmethyl)benzamide
CID 120883476
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-(2-methylpropoxy)benzamide;hydrochloride
CID 120882789
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethyl-5-sulfamoylbenzamide;hydrochloride
CID 120883987
3-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propoxybenzamide;hydrochloride
CID 120881103

Frequently Asked Questions

What is the IUPAC name of 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
The IUPAC name of 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride (CID 120883477) is 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride.
What is the SMILES notation for 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
The canonical SMILES for 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride is CN(CC(C)(C)C)C(=O)c1cccc(C(=O)Nc2ccc3c(c2F)CCNC3)c1.Cl.
What is the InChIKey of 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
The InChIKey is KJJMASVGCLBBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2.ClH/c1-23(2,3)14-27(4)22(29)16-7-5-6-15(12-16)21(28)26-19-9-8-17-13-25-11-10-18(17)20(19)24;/h5-9,12,25H,10-11,13-14H2,1-4H3,(H,26,28);1H.
What are the key properties of 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride?
3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride has a molecular weight of 433.96 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(2,2-dimethylpropyl)-1-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-N-methylbenzene-1,3-dicarboxamide;hydrochloride is sourced from PubChem (CID 120883477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).