1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone

C23H26FNO — CID 171944859

IUPAC1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H26FNO/c24-20-9-4-8-18(12-20)13-23(26)19-14-21-10-5-11-22(15-19)25(21)16-17-6-2-1-3-7-17/h1-4,6-9,12,19,21-22H,5,10-11,13-16H2
InChIKeyGWXNRRMNJVRKOC-UHFFFAOYSA-N
MW351.46 g/mol
LogP4.77
Rot. Bonds5

About 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone (PubChem CID 171944859) has the molecular formula C23H26FNO and a molecular weight of 351.46 g/mol. Its IUPAC name is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
PubChem CID171944859
Molecular FormulaC23H26FNO
Molecular Weight351.46 g/mol
Exact Mass351.20
IUPAC Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H26FNO/c24-20-9-4-8-18(12-20)13-23(26)19-14-21-10-5-11-22(15-19)25(21)16-17-6-2-1-3-7-17/h1-4,6-9,12,19,21-22H,5,10-11,13-16H2
InChIKeyGWXNRRMNJVRKOC-UHFFFAOYSA-N
XLogP4.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171942925
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
1-cyclobutyl-2-(3-fluorophenyl)ethanone
CID 61078433
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948222
1-(9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944857
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
CID 171948471
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-fluorobenzamide
CID 3217171
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(3-fluorophenyl)methanone
CID 171950932
(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-(4-fluoro-2-methylphenyl)methanone
CID 171945071

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone (CID 171944859) is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone?
The InChIKey is GWXNRRMNJVRKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FNO/c24-20-9-4-8-18(12-20)13-23(26)19-14-21-10-5-11-22(15-19)25(21)16-17-6-2-1-3-7-17/h1-4,6-9,12,19,21-22H,5,10-11,13-16H2.
What are the key properties of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone?
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone has a molecular weight of 351.46 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 171944859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).