N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

C16H14BrFN2O — CID 65261077

IUPACN-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1Br)C1CNCc2ccccc21
InChIInChI=1S/C16H14BrFN2O/c17-14-7-11(18)5-6-15(14)20-16(21)13-9-19-8-10-3-1-2-4-12(10)13/h1-7,13,19H,8-9H2,(H,20,21)
InChIKeyVQTKKEYSJSJXKT-UHFFFAOYSA-N
MW349.20 g/mol
LogP3.41
Rot. Bonds2

About N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (PubChem CID 65261077) has the molecular formula C16H14BrFN2O and a molecular weight of 349.20 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
PubChem CID65261077
Molecular FormulaC16H14BrFN2O
Molecular Weight349.20 g/mol
Exact Mass348.03
IUPAC NameN-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1Br)C1CNCc2ccccc21
InChIInChI=1S/C16H14BrFN2O/c17-14-7-11(18)5-6-15(14)20-16(21)13-9-19-8-10-3-1-2-4-12(10)13/h1-7,13,19H,8-9H2,(H,20,21)
InChIKeyVQTKKEYSJSJXKT-UHFFFAOYSA-N
XLogP3.41
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.20
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide (CID 65261077) is N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is O=C(Nc1ccc(F)cc1Br)C1CNCc2ccccc21.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
The InChIKey is VQTKKEYSJSJXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrFN2O/c17-14-7-11(18)5-6-15(14)20-16(21)13-9-19-8-10-3-1-2-4-12(10)13/h1-7,13,19H,8-9H2,(H,20,21).
What are the key properties of N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide?
N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide has a molecular weight of 349.20 g/mol, XLogP of 3.41, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide is sourced from PubChem (CID 65261077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).