3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C17H24F2N2O2 — CID 84594291

IUPAC3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cccc(CN2CCC3CCC(C2)N3C)c1OC(F)F
InChIInChI=1S/C17H24F2N2O2/c1-20-13-6-7-14(20)11-21(9-8-13)10-12-4-3-5-15(22-2)16(12)23-17(18)19/h3-5,13-14,17H,6-11H2,1-2H3
InChIKeyIEZRRDFGHIPARY-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.97
Rot. Bonds5

About 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 84594291) has the molecular formula C17H24F2N2O2 and a molecular weight of 326.39 g/mol. Its IUPAC name is 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID84594291
Molecular FormulaC17H24F2N2O2
Molecular Weight326.39 g/mol
Exact Mass326.18
IUPAC Name3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOc1cccc(CN2CCC3CCC(C2)N3C)c1OC(F)F
InChIInChI=1S/C17H24F2N2O2/c1-20-13-6-7-14(20)11-21(9-8-13)10-12-4-3-5-15(22-2)16(12)23-17(18)19/h3-5,13-14,17H,6-11H2,1-2H3
InChIKeyIEZRRDFGHIPARY-UHFFFAOYSA-N
XLogP2.97
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane with MolForge

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Related Compounds

(3S)-1-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-3-methoxypiperidine
CID 97140770
3-methoxy-4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]aniline
CID 107208482
1-[(2,3-dimethoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 113281872
2-fluoro-3-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzoic acid
CID 107119530
(3aS,6aR)-2-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045073
4-chloro-1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine
CID 104794846
3-[1-[(2,3-dimethoxyphenyl)methyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 74247346
3-(bromomethyl)-1-[(2-fluoro-3-methoxyphenyl)methyl]pyrrolidine
CID 104794921
(1S,6R)-3-[(6-chloro-2-fluoro-3-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133130442
3-[(2-bromo-5-methoxyphenyl)methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 79174330
5-methoxy-2-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]phenol
CID 82983416
1-[(2-fluoro-3-methoxyphenyl)methyl]piperidine-3-carbaldehyde
CID 104794777

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 84594291) is 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is COc1cccc(CN2CCC3CCC(C2)N3C)c1OC(F)F.
What is the InChIKey of 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is IEZRRDFGHIPARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N2O2/c1-20-13-6-7-14(20)11-21(9-8-13)10-12-4-3-5-15(22-2)16(12)23-17(18)19/h3-5,13-14,17H,6-11H2,1-2H3.
What are the key properties of 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 326.39 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethoxy)-3-methoxyphenyl]methyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 84594291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).