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

C24H28FNO — CID 171948222

IUPAC1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H28FNO/c25-23-12-5-4-9-19(23)13-14-24(27)20-15-21-10-6-11-22(16-20)26(21)17-18-7-2-1-3-8-18/h1-5,7-9,12,20-22H,6,10-11,13-17H2
InChIKeyJVTGMVPFXCPAIQ-UHFFFAOYSA-N
MW365.49 g/mol
LogP5.16
Rot. Bonds6

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

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one (PubChem CID 171948222) has the molecular formula C24H28FNO and a molecular weight of 365.49 g/mol. Its IUPAC name is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
PubChem CID171948222
Molecular FormulaC24H28FNO
Molecular Weight365.49 g/mol
Exact Mass365.22
IUPAC Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
SMILESO=C(CCc1ccccc1F)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H28FNO/c25-23-12-5-4-9-19(23)13-14-24(27)20-15-21-10-6-11-22(16-20)26(21)17-18-7-2-1-3-8-18/h1-5,7-9,12,20-22H,6,10-11,13-17H2
InChIKeyJVTGMVPFXCPAIQ-UHFFFAOYSA-N
XLogP5.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-(2,6-difluorophenyl)ethanone
CID 171947623
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(3-fluorophenyl)ethanone
CID 171944859
(1S,5R)-9-benzyl-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 51893267
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one
CID 171948228
3-(2-fluorophenyl)-1-(9-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171948226
1-cyclopropyl-3-(2-fluorophenyl)propan-1-one
CID 63351757
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)dodec-11-en-1-one
CID 171948471
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-methylpentan-1-one
CID 171938575
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
CID 171949096
tert-butyl 3-[3-(2-fluorophenyl)propanoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171948212
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-4-phenylmethoxybutan-1-one
CID 171949164

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
The IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one (CID 171948222) is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one.
What is the SMILES notation for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
The canonical SMILES for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one is O=C(CCc1ccccc1F)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
The InChIKey is JVTGMVPFXCPAIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO/c25-23-12-5-4-9-19(23)13-14-24(27)20-15-21-10-6-11-22(16-20)26(21)17-18-7-2-1-3-8-18/h1-5,7-9,12,20-22H,6,10-11,13-17H2.
What are the key properties of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one?
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(2-fluorophenyl)propan-1-one has a molecular weight of 365.49 g/mol, XLogP of 5.16, 6 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)-3-(2-fluorophenyl)propan-1-one is sourced from PubChem (CID 171948222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).