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

C21H23Cl2FN2O2 — CID 120882871

IUPAC4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)C1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C21H22ClFN2O2.ClH/c22-17-4-2-1-3-16(17)21(8-11-27-12-9-21)20(26)25-18-6-5-14-13-24-10-7-15(14)19(18)23;/h1-6,24H,7-13H2,(H,25,26);1H
InChIKeyCNGDWFAFQYIPSX-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.23
Rot. Bonds3

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

4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride (PubChem CID 120882871) has the molecular formula C21H23Cl2FN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride
PubChem CID120882871
Molecular FormulaC21H23Cl2FN2O2
Molecular Weight425.33 g/mol
Exact Mass424.11
IUPAC Name4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride
SMILESCl.O=C(Nc1ccc2c(c1F)CCNC2)C1(c2ccccc2Cl)CCOCC1
InChIInChI=1S/C21H22ClFN2O2.ClH/c22-17-4-2-1-3-16(17)21(8-11-27-12-9-21)20(26)25-18-6-5-14-13-24-10-7-15(14)19(18)23;/h1-6,24H,7-13H2,(H,25,26);1H
InChIKeyCNGDWFAFQYIPSX-UHFFFAOYSA-N
XLogP4.23
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(4-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide
CID 120881030
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-phenylcyclobutane-1-carboxamide
CID 120883808
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylcyclopropane-1-carboxamide
CID 120881068
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1-methylcyclopentane-1-carboxamide
CID 120881270
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)adamantane-1-carboxamide;hydrochloride
CID 120883197
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
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-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(2-oxo-1-pyridinyl)acetamide;hydrochloride
CID 120881923
4-(2-chlorophenyl)-N-(4-propan-2-yloxynaphthalen-1-yl)oxane-4-carboxamide
CID 100749545
1-(2-chlorophenyl)-N-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 110439413
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(methylsulfamoyl)acetamide;hydrochloride
CID 120881417

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride?
The IUPAC name of 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride (CID 120882871) is 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride.
What is the SMILES notation for 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride?
The canonical SMILES for 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride is Cl.O=C(Nc1ccc2c(c1F)CCNC2)C1(c2ccccc2Cl)CCOCC1.
What is the InChIKey of 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride?
The InChIKey is CNGDWFAFQYIPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O2.ClH/c22-17-4-2-1-3-16(17)21(8-11-27-12-9-21)20(26)25-18-6-5-14-13-24-10-7-15(14)19(18)23;/h1-6,24H,7-13H2,(H,25,26);1H.
What are the key properties of 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride?
4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride has a molecular weight of 425.33 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)oxane-4-carboxamide;hydrochloride is sourced from PubChem (CID 120882871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).