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

C21H19F3N2O — CID 165144273

IUPAC3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc(COC2CC(NCc3c(F)ccc4cnccc34)C2)cc1F
InChIInChI=1S/C21H19F3N2O/c22-19-4-2-14-10-25-6-5-17(14)18(19)11-26-15-8-16(9-15)27-12-13-1-3-20(23)21(24)7-13/h1-7,10,15-16,26H,8-9,11-12H2
InChIKeyCZNGOJBKAMGBKU-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.49
Rot. Bonds6

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

3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (PubChem CID 165144273) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
PubChem CID165144273
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
SMILESFc1ccc(COC2CC(NCc3c(F)ccc4cnccc34)C2)cc1F
InChIInChI=1S/C21H19F3N2O/c22-19-4-2-14-10-25-6-5-17(14)18(19)11-26-15-8-16(9-15)27-12-13-1-3-20(23)21(24)7-13/h1-7,10,15-16,26H,8-9,11-12H2
InChIKeyCZNGOJBKAMGBKU-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The IUPAC name of 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine (CID 165144273) is 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The canonical SMILES for 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is Fc1ccc(COC2CC(NCc3c(F)ccc4cnccc34)C2)cc1F.
What is the InChIKey of 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
The InChIKey is CZNGOJBKAMGBKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c22-19-4-2-14-10-25-6-5-17(14)18(19)11-26-15-8-16(9-15)27-12-13-1-3-20(23)21(24)7-13/h1-7,10,15-16,26H,8-9,11-12H2.
What are the key properties of 3-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine?
3-[(3,4-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-[(3,4-difluorophenyl)methoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine is sourced from PubChem (CID 165144273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).