2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride

C19H19Cl2FN2O3 — CID 120883759

IUPAC2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
SMILESCl.O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C19H18ClFN2O3.ClH/c20-14-7-11(8-16-19(14)26-6-5-25-16)9-17(24)23-15-2-1-12-10-22-4-3-13(12)18(15)21;/h1-2,7-8,22H,3-6,9-10H2,(H,23,24);1H
InChIKeyOQDVHZRYJLOVSX-UHFFFAOYSA-N
MW413.28 g/mol
LogP3.50
Rot. Bonds3

About 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride

2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride (PubChem CID 120883759) has the molecular formula C19H19Cl2FN2O3 and a molecular weight of 413.28 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
PubChem CID120883759
Molecular FormulaC19H19Cl2FN2O3
Molecular Weight413.28 g/mol
Exact Mass412.08
IUPAC Name2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
SMILESCl.O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc2c(c1F)CCNC2
InChIInChI=1S/C19H18ClFN2O3.ClH/c20-14-7-11(8-16-19(14)26-6-5-25-16)9-17(24)23-15-2-1-12-10-22-4-3-13(12)18(15)21;/h1-2,7-8,22H,3-6,9-10H2,(H,23,24);1H
InChIKeyOQDVHZRYJLOVSX-UHFFFAOYSA-N
XLogP3.50
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.28
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
CID 120881241
2-(5-chloro-2-methoxyphenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120883571
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 120881649
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120882325
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-(oxan-2-yl)propanamide;hydrochloride
CID 120881399
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-methylphenyl)acetamide
CID 51276762
2-[ethylsulfonyl(methyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide
CID 120882028
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 120882749
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
2-cyclopentyloxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride
CID 120882311

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The IUPAC name of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride (CID 120883759) is 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride.
What is the SMILES notation for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The canonical SMILES for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride is Cl.O=C(Cc1cc(Cl)c2c(c1)OCCO2)Nc1ccc2c(c1F)CCNC2.
What is the InChIKey of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
The InChIKey is OQDVHZRYJLOVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O3.ClH/c20-14-7-11(8-16-19(14)26-6-5-25-16)9-17(24)23-15-2-1-12-10-22-4-3-13(12)18(15)21;/h1-2,7-8,22H,3-6,9-10H2,(H,23,24);1H.
What are the key properties of 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride?
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride has a molecular weight of 413.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)acetamide;hydrochloride is sourced from PubChem (CID 120883759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).