3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

C21H19F3N2O — CID 165144181

IUPAC3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc(COC2CC(NCc3c(F)ccc4cnccc34)C2)c(F)c1
InChIInChI=1S/C21H19F3N2O/c22-15-3-1-14(21(24)7-15)12-27-17-8-16(9-17)26-11-19-18-5-6-25-10-13(18)2-4-20(19)23/h1-7,10,16-17,26H,8-9,11-12H2
InChIKeyRHKMFIRYZPXWSR-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.49
Rot. Bonds6

About 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine

3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 165144181) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
PubChem CID165144181
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc(COC2CC(NCc3c(F)ccc4cnccc34)C2)c(F)c1
InChIInChI=1S/C21H19F3N2O/c22-15-3-1-14(21(24)7-15)12-27-17-8-16(9-17)26-11-19-18-5-6-25-10-13(18)2-4-20(19)23/h1-7,10,16-17,26H,8-9,11-12H2
InChIKeyRHKMFIRYZPXWSR-UHFFFAOYSA-N
XLogP4.49
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (CID 165144181) is 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is Fc1ccc(COC2CC(NCc3c(F)ccc4cnccc34)C2)c(F)c1.
What is the InChIKey of 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The InChIKey is RHKMFIRYZPXWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c22-15-3-1-14(21(24)7-15)12-27-17-8-16(9-17)26-11-19-18-5-6-25-10-13(18)2-4-20(19)23/h1-7,10,16-17,26H,8-9,11-12H2.
What are the key properties of 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine has a molecular weight of 372.39 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 165144181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).