2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile

C21H20F2N2O2 — CID 171954058

IUPAC2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H20F2N2O2/c22-19-6-15(10-24)18(7-20(19)23)21(26)8-16-12-27-13-17(9-21)25(16)11-14-4-2-1-3-5-14/h1-7,16-17,26H,8-9,11-13H2
InChIKeyJRGINOGWHMCYIA-UHFFFAOYSA-N
MW370.40 g/mol
LogP3.09
Rot. Bonds3

About 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile

2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile (PubChem CID 171954058) has the molecular formula C21H20F2N2O2 and a molecular weight of 370.40 g/mol. Its IUPAC name is 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile.

Molecular Properties

Compound Name2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
PubChem CID171954058
Molecular FormulaC21H20F2N2O2
Molecular Weight370.40 g/mol
Exact Mass370.15
IUPAC Name2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
SMILESN#Cc1cc(F)c(F)cc1C1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C21H20F2N2O2/c22-19-6-15(10-24)18(7-20(19)23)21(26)8-16-12-27-13-17(9-21)25(16)11-14-4-2-1-3-5-14/h1-7,16-17,26H,8-9,11-13H2
InChIKeyJRGINOGWHMCYIA-UHFFFAOYSA-N
XLogP3.09
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile with MolForge

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Related Compounds

2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(trifluoromethyl)benzonitrile
CID 171956672
9-benzyl-7-(2,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958616
2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile
CID 171954308
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
4-(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carbonyl)-2,5-difluorobenzonitrile
CID 171939893
benzyl 3-(2-cyano-4,5-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954052
4-(8-benzyl-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl)-2-fluorobenzonitrile
CID 171960871
9-benzyl-7-(2-ethylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958762
9-benzyl-7-(4-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964690

Frequently Asked Questions

What is the IUPAC name of 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile?
The IUPAC name of 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile (CID 171954058) is 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile.
What is the SMILES notation for 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile?
The canonical SMILES for 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile is N#Cc1cc(F)c(F)cc1C1(O)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile?
The InChIKey is JRGINOGWHMCYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2/c22-19-6-15(10-24)18(7-20(19)23)21(26)8-16-12-27-13-17(9-21)25(16)11-14-4-2-1-3-5-14/h1-7,16-17,26H,8-9,11-13H2.
What are the key properties of 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile?
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile has a molecular weight of 370.40 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile is sourced from PubChem (CID 171954058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).