N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine

C22H15FN2O2 — CID 58658862

IUPACN-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
SMILESFc1ccc(-c2cc3ccccc3c(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H15FN2O2/c23-16-7-5-14(6-8-16)19-11-15-3-1-2-4-18(15)22(25-19)24-17-9-10-20-21(12-17)27-13-26-20/h1-12H,13H2,(H,24,25)
InChIKeyACQSWVSVBAFEGK-UHFFFAOYSA-N
MW358.37 g/mol
LogP5.51
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine

N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine (PubChem CID 58658862) has the molecular formula C22H15FN2O2 and a molecular weight of 358.37 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
PubChem CID58658862
Molecular FormulaC22H15FN2O2
Molecular Weight358.37 g/mol
Exact Mass358.11
IUPAC NameN-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine
SMILESFc1ccc(-c2cc3ccccc3c(Nc3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C22H15FN2O2/c23-16-7-5-14(6-8-16)19-11-15-3-1-2-4-18(15)22(25-19)24-17-9-10-20-21(12-17)27-13-26-20/h1-12H,13H2,(H,24,25)
InChIKeyACQSWVSVBAFEGK-UHFFFAOYSA-N
XLogP5.51
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.37
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine (CID 58658862) is N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine is Fc1ccc(-c2cc3ccccc3c(Nc3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine?
The InChIKey is ACQSWVSVBAFEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN2O2/c23-16-7-5-14(6-8-16)19-11-15-3-1-2-4-18(15)22(25-19)24-17-9-10-20-21(12-17)27-13-26-20/h1-12H,13H2,(H,24,25).
What are the key properties of N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine?
N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine has a molecular weight of 358.37 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-3-(4-fluorophenyl)isoquinolin-1-amine is sourced from PubChem (CID 58658862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).