3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane

C21H23F2NO2 — CID 171935829

IUPAC3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCOc1ccc(CN2CC3CC3(COc3ccc(F)c(C)c3)C2)cc1F
InChIInChI=1S/C21H23F2NO2/c1-14-7-17(4-5-18(14)22)26-13-21-9-16(21)11-24(12-21)10-15-3-6-20(25-2)19(23)8-15/h3-8,16H,9-13H2,1-2H3
InChIKeyLONKRFGUZJXMFF-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.18
Rot. Bonds6

About 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane

3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 171935829) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane
PubChem CID171935829
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane
SMILESCOc1ccc(CN2CC3CC3(COc3ccc(F)c(C)c3)C2)cc1F
InChIInChI=1S/C21H23F2NO2/c1-14-7-17(4-5-18(14)22)26-13-21-9-16(21)11-24(12-21)10-15-3-6-20(25-2)19(23)8-15/h3-8,16H,9-13H2,1-2H3
InChIKeyLONKRFGUZJXMFF-UHFFFAOYSA-N
XLogP4.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane with MolForge

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Related Compounds

1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
[2-[(4-fluoro-3-methoxyphenyl)methyl]-5-[(5-methylfuran-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 137340809
3-[[3-[(2-fluorophenyl)methoxy]-4-methoxyphenyl]methyl]-1-methyl-3-azabicyclo[3.1.0]hexane
CID 138377641
2-[4-[(3,4-difluorophenyl)methyl]-1-[(4-methoxy-3-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 45188212
5-[(3-fluoro-4-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 60916050
(2R,6R)-4-[(3-fluoro-4-methoxyphenyl)methyl]-2,6-dimethylmorpholine
CID 94825759
4-[(3,4-dimethoxyphenyl)methoxy]-1-fluoro-2-methylbenzene
CID 81421870
4-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylmorpholine
CID 51074764
3-chloro-1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine
CID 63388157
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidin-3-ol
CID 24904753
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-methylpiperazine
CID 64834581
1-bromo-4-[(3-fluoro-4-methoxyphenyl)methoxy]-2-methylbenzene
CID 83133800

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane (CID 171935829) is 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane is COc1ccc(CN2CC3CC3(COc3ccc(F)c(C)c3)C2)cc1F.
What is the InChIKey of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is LONKRFGUZJXMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-14-7-17(4-5-18(14)22)26-13-21-9-16(21)11-24(12-21)10-15-3-6-20(25-2)19(23)8-15/h3-8,16H,9-13H2,1-2H3.
What are the key properties of 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane?
3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 359.42 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluoro-4-methoxyphenyl)methyl]-1-[(4-fluoro-3-methylphenoxy)methyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 171935829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).