N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine

C22H22FN3 — CID 53247433

IUPACN-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine
SMILESFc1ccc(CN2CC3CC2CC3Nc2cccc3cnccc23)cc1
InChIInChI=1S/C22H22FN3/c23-18-6-4-15(5-7-18)13-26-14-17-10-19(26)11-22(17)25-21-3-1-2-16-12-24-9-8-20(16)21/h1-9,12,17,19,22,25H,10-11,13-14H2
InChIKeyKBGNFMYGQTVPIY-UHFFFAOYSA-N
MW347.44 g/mol
LogP4.45
Rot. Bonds4

About N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine

N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine (PubChem CID 53247433) has the molecular formula C22H22FN3 and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine.

Molecular Properties

Compound NameN-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine
PubChem CID53247433
Molecular FormulaC22H22FN3
Molecular Weight347.44 g/mol
Exact Mass347.18
IUPAC NameN-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine
SMILESFc1ccc(CN2CC3CC2CC3Nc2cccc3cnccc23)cc1
InChIInChI=1S/C22H22FN3/c23-18-6-4-15(5-7-18)13-26-14-17-10-19(26)11-22(17)25-21-3-1-2-16-12-24-9-8-20(16)21/h1-9,12,17,19,22,25H,10-11,13-14H2
InChIKeyKBGNFMYGQTVPIY-UHFFFAOYSA-N
XLogP4.45
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine?
The IUPAC name of N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine (CID 53247433) is N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine.
What is the SMILES notation for N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine?
The canonical SMILES for N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine is Fc1ccc(CN2CC3CC2CC3Nc2cccc3cnccc23)cc1.
What is the InChIKey of N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine?
The InChIKey is KBGNFMYGQTVPIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3/c23-18-6-4-15(5-7-18)13-26-14-17-10-19(26)11-22(17)25-21-3-1-2-16-12-24-9-8-20(16)21/h1-9,12,17,19,22,25H,10-11,13-14H2.
What are the key properties of N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine?
N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine has a molecular weight of 347.44 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-fluorophenyl)methyl]-2-azabicyclo[2.2.1]heptan-5-yl]isoquinolin-5-amine is sourced from PubChem (CID 53247433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).