3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

C21H17F3N2O3 — CID 165143964

IUPAC3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc2cnccc2c1CNC1CC(Oc2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C21H17F3N2O3/c22-18-3-1-12-10-25-6-5-16(12)17(18)11-26-13-7-15(8-13)27-14-2-4-19-20(9-14)29-21(23,24)28-19/h1-6,9-10,13,15,26H,7-8,11H2
InChIKeyKASWZSHYFIBCAE-UHFFFAOYSA-N
MW402.37 g/mol
LogP4.39
Rot. Bonds5

About 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 165143964) has the molecular formula C21H17F3N2O3 and a molecular weight of 402.37 g/mol. Its IUPAC name is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
PubChem CID165143964
Molecular FormulaC21H17F3N2O3
Molecular Weight402.37 g/mol
Exact Mass402.12
IUPAC Name3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc2cnccc2c1CNC1CC(Oc2ccc3c(c2)OC(F)(F)O3)C1
InChIInChI=1S/C21H17F3N2O3/c22-18-3-1-12-10-25-6-5-16(12)17(18)11-26-13-7-15(8-13)27-14-2-4-19-20(9-14)29-21(23,24)28-19/h1-6,9-10,13,15,26H,7-8,11H2
InChIKeyKASWZSHYFIBCAE-UHFFFAOYSA-N
XLogP4.39
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (CID 165143964) is 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is Fc1ccc2cnccc2c1CNC1CC(Oc2ccc3c(c2)OC(F)(F)O3)C1.
What is the InChIKey of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The InChIKey is KASWZSHYFIBCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O3/c22-18-3-1-12-10-25-6-5-16(12)17(18)11-26-13-7-15(8-13)27-14-2-4-19-20(9-14)29-21(23,24)28-19/h1-6,9-10,13,15,26H,7-8,11H2.
What are the key properties of 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine has a molecular weight of 402.37 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 165143964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).