N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine

C23H18F2N2O — CID 11610506

IUPACN-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nc(-c3ccc(F)cc3)cc3ccc(C)cc23)cc1F
InChIInChI=1S/C23H18F2N2O/c1-14-3-4-16-12-21(15-5-7-17(24)8-6-15)27-23(19(16)11-14)26-18-9-10-22(28-2)20(25)13-18/h3-13H,1-2H3,(H,26,27)
InChIKeyJFZNUPHRPONFRY-UHFFFAOYSA-N
MW376.41 g/mol
LogP6.24
Rot. Bonds4

About N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine

N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine (PubChem CID 11610506) has the molecular formula C23H18F2N2O and a molecular weight of 376.41 g/mol. Its IUPAC name is N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine.

Molecular Properties

Compound NameN-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine
PubChem CID11610506
Molecular FormulaC23H18F2N2O
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC NameN-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine
SMILESCOc1ccc(Nc2nc(-c3ccc(F)cc3)cc3ccc(C)cc23)cc1F
InChIInChI=1S/C23H18F2N2O/c1-14-3-4-16-12-21(15-5-7-17(24)8-6-15)27-23(19(16)11-14)26-18-9-10-22(28-2)20(25)13-18/h3-13H,1-2H3,(H,26,27)
InChIKeyJFZNUPHRPONFRY-UHFFFAOYSA-N
XLogP6.24
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.41
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine?
The IUPAC name of N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine (CID 11610506) is N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine.
What is the SMILES notation for N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine?
The canonical SMILES for N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine is COc1ccc(Nc2nc(-c3ccc(F)cc3)cc3ccc(C)cc23)cc1F.
What is the InChIKey of N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine?
The InChIKey is JFZNUPHRPONFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O/c1-14-3-4-16-12-21(15-5-7-17(24)8-6-15)27-23(19(16)11-14)26-18-9-10-22(28-2)20(25)13-18/h3-13H,1-2H3,(H,26,27).
What are the key properties of N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine?
N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine has a molecular weight of 376.41 g/mol, XLogP of 6.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-7-methylisoquinolin-1-amine is sourced from PubChem (CID 11610506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).