9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C20H21F2NO2 — CID 171958520

IUPAC9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2cc(F)cc(F)c2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H21F2NO2/c21-16-6-15(7-17(22)8-16)20(24)9-18-12-25-13-19(10-20)23(18)11-14-4-2-1-3-5-14/h1-8,18-19,24H,9-13H2
InChIKeyGKMHKFGWGAMYBZ-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.22
Rot. Bonds3

About 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171958520) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171958520
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2cc(F)cc(F)c2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C20H21F2NO2/c21-16-6-15(7-17(22)8-16)20(24)9-18-12-25-13-19(10-20)23(18)11-14-4-2-1-3-5-14/h1-8,18-19,24H,9-13H2
InChIKeyGKMHKFGWGAMYBZ-UHFFFAOYSA-N
XLogP3.22
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

9-benzyl-7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965098
9-benzyl-7-(4-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171965074
9-benzyl-7-(4-fluoro-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964690
9-benzyl-7-(2,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171958616
9-benzyl-3-(3-fluoro-5-methylphenyl)-9-azabicyclo[3.3.1]nonan-3-ol
CID 171959095
9-benzyl-7-(3-phenylmethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953338
9-benzyl-7-(1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171952968
2-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-4,5-difluorobenzonitrile
CID 171954058
4-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(trifluoromethyl)benzonitrile
CID 171956747
5-(9-benzyl-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-methylpyridine-2-carbonitrile
CID 171961087
9-benzyl-7-cyclopropyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171953238
9-benzyl-7-(3-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
CID 171964493

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171958520) is 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is OC1(c2cc(F)cc(F)c2)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is GKMHKFGWGAMYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c21-16-6-15(7-17(22)8-16)20(24)9-18-12-25-13-19(10-20)23(18)11-14-4-2-1-3-5-14/h1-8,18-19,24H,9-13H2.
What are the key properties of 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 345.39 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(3,5-difluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171958520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).