2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile

C22H23FN2O2 — CID 171954308

IUPAC2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CC1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23FN2O2/c23-19-7-6-17(18(8-19)12-24)9-22(26)10-20-14-27-15-21(11-22)25(20)13-16-4-2-1-3-5-16/h1-8,20-21,26H,9-11,13-15H2
InChIKeyDAVBHIGYASPOLX-UHFFFAOYSA-N
MW366.44 g/mol
LogP3.03
Rot. Bonds4

About 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile

2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile (PubChem CID 171954308) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile
PubChem CID171954308
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC Name2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)ccc1CC1(O)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C22H23FN2O2/c23-19-7-6-17(18(8-19)12-24)9-22(26)10-20-14-27-15-21(11-22)25(20)13-16-4-2-1-3-5-16/h1-8,20-21,26H,9-11,13-15H2
InChIKeyDAVBHIGYASPOLX-UHFFFAOYSA-N
XLogP3.03
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
CID 171954058
9-benzyl-7-(2,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958616
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958520
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-5-(trifluoromethyl)benzonitrile
CID 171956672
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
9-benzyl-7-(4-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964690
9-benzyl-7-(naphthalen-2-ylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171963156
benzyl 7-[(2,4-difluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961798
9-benzyl-7-(2,2-dimethylpropyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952771
8-benzyl-3-[(2-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171959064

Frequently Asked Questions

What is the IUPAC name of 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile?
The IUPAC name of 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile (CID 171954308) is 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile.
What is the SMILES notation for 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile?
The canonical SMILES for 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile is N#Cc1cc(F)ccc1CC1(O)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile?
The InChIKey is DAVBHIGYASPOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O2/c23-19-7-6-17(18(8-19)12-24)9-22(26)10-20-14-27-15-21(11-22)25(20)13-16-4-2-1-3-5-16/h1-8,20-21,26H,9-11,13-15H2.
What are the key properties of 2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile?
2-[(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methyl]-5-fluorobenzonitrile has a molecular weight of 366.44 g/mol, XLogP of 3.03, 4 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)methyl]-5-fluorobenzonitrile is sourced from PubChem (CID 171954308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).