N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine

C22H17F5N2O3 — CID 165144205

IUPACN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine
SMILESFc1ccc2cnccc2c1CNC1CC(Oc2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1
InChIInChI=1S/C22H17F5N2O3/c23-18-3-1-12-10-28-6-5-16(12)17(18)11-29-13-7-15(8-13)30-14-2-4-19-20(9-14)32-22(26,27)21(24,25)31-19/h1-6,9-10,13,15,29H,7-8,11H2
InChIKeyHXMDMSZRMSYBRN-UHFFFAOYSA-N
MW452.38 g/mol
LogP5.03
Rot. Bonds5

About N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine (PubChem CID 165144205) has the molecular formula C22H17F5N2O3 and a molecular weight of 452.38 g/mol. Its IUPAC name is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine.

Molecular Properties

Compound NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine
PubChem CID165144205
Molecular FormulaC22H17F5N2O3
Molecular Weight452.38 g/mol
Exact Mass452.12
IUPAC NameN-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine
SMILESFc1ccc2cnccc2c1CNC1CC(Oc2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1
InChIInChI=1S/C22H17F5N2O3/c23-18-3-1-12-10-28-6-5-16(12)17(18)11-29-13-7-15(8-13)30-14-2-4-19-20(9-14)32-22(26,27)21(24,25)31-19/h1-6,9-10,13,15,29H,7-8,11H2
InChIKeyHXMDMSZRMSYBRN-UHFFFAOYSA-N
XLogP5.03
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.38
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
The IUPAC name of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine (CID 165144205) is N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine.
What is the SMILES notation for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
The canonical SMILES for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine is Fc1ccc2cnccc2c1CNC1CC(Oc2ccc3c(c2)OC(F)(F)C(F)(F)O3)C1.
What is the InChIKey of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
The InChIKey is HXMDMSZRMSYBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N2O3/c23-18-3-1-12-10-28-6-5-16(12)17(18)11-29-13-7-15(8-13)30-14-2-4-19-20(9-14)32-22(26,27)21(24,25)31-19/h1-6,9-10,13,15,29H,7-8,11H2.
What are the key properties of N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine?
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine has a molecular weight of 452.38 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)oxy]cyclobutan-1-amine is sourced from PubChem (CID 165144205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).