N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride

C18H18ClFN2O3 — CID 120881241

IUPACN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)c1cccc2c1OCCO2
InChIInChI=1S/C18H17FN2O3.ClH/c19-16-12-6-7-20-10-11(12)4-5-14(16)21-18(22)13-2-1-3-15-17(13)24-9-8-23-15;/h1-5,20H,6-10H2,(H,21,22);1H
InChIKeyBOZMNWHIUFYXFA-UHFFFAOYSA-N
MW364.80 g/mol
LogP2.92
Rot. Bonds2

About N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride (PubChem CID 120881241) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
PubChem CID120881241
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC NameN-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)c1cccc2c1OCCO2
InChIInChI=1S/C18H17FN2O3.ClH/c19-16-12-6-7-20-10-11(12)4-5-14(16)21-18(22)13-2-1-3-15-17(13)24-9-8-23-15;/h1-5,20H,6-10H2,(H,21,22);1H
InChIKeyBOZMNWHIUFYXFA-UHFFFAOYSA-N
XLogP2.92
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride with MolForge

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Related Compounds

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
2-ethoxy-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)benzamide;hydrochloride
CID 120883647
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)spiro[2,3-dihydrochromene-4,2'-cyclopropane]-1'-carboxamide
CID 120882894
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethylbenzamide;hydrochloride
CID 120882587
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(3-methylbutan-2-ylamino)benzamide
CID 120883642
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-6-methyl-2-oxo-1H-pyridine-3-carboxamide;hydrochloride
CID 120882309
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-piperidin-1-ylpyridine-3-carboxamide;dihydrochloride
CID 120881137
N-(2-bromo-4-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 43614630
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,5-dimethylpyrazole-4-carboxamide;hydrochloride
CID 120881889
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide;hydrochloride
CID 120881395
N-(2-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 47455792

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The IUPAC name of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride (CID 120881241) is N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The canonical SMILES for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride is Cl.O=C(Nc1ccc2c(c1F)CCNC2)c1cccc2c1OCCO2.
What is the InChIKey of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
The InChIKey is BOZMNWHIUFYXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O3.ClH/c19-16-12-6-7-20-10-11(12)4-5-14(16)21-18(22)13-2-1-3-15-17(13)24-9-8-23-15;/h1-5,20H,6-10H2,(H,21,22);1H.
What are the key properties of N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride?
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride has a molecular weight of 364.80 g/mol, XLogP of 2.92, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide;hydrochloride is sourced from PubChem (CID 120881241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).