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

C24H27F2NO2 — CID 171949096

IUPAC1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)F)c1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H27F2NO2/c25-24(26)29-22-11-4-8-18(12-22)13-23(28)19-14-20-9-5-10-21(15-19)27(20)16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-21,24H,5,9-10,13-16H2
InChIKeyDKWSHIRYMSEJEO-UHFFFAOYSA-N
MW399.48 g/mol
LogP5.23
Rot. Bonds7

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

1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone (PubChem CID 171949096) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
PubChem CID171949096
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone
SMILESO=C(Cc1cccc(OC(F)F)c1)C1CC2CCCC(C1)N2Cc1ccccc1
InChIInChI=1S/C24H27F2NO2/c25-24(26)29-22-11-4-8-18(12-22)13-23(28)19-14-20-9-5-10-21(15-19)27(20)16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-21,24H,5,9-10,13-16H2
InChIKeyDKWSHIRYMSEJEO-UHFFFAOYSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone with MolForge

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Related Compounds

benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
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-(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)-3-(2-fluorophenyl)propan-1-one
CID 171948222
2-[3-(difluoromethoxy)phenyl]-1-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171949103
8-benzyl-3-[3-(difluoromethoxy)phenyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 171954689
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)-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 171942925
(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-pyrimidin-2-ylmethanone
CID 171937587
(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octane
CID 67134573
9-benzyl-N-methoxy-N-methyl-9-azabicyclo[3.3.1]nonane-3-carboxamide
CID 171950969

Frequently Asked Questions

What is the IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone (CID 171949096) is 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone is O=C(Cc1cccc(OC(F)F)c1)C1CC2CCCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone?
The InChIKey is DKWSHIRYMSEJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2NO2/c25-24(26)29-22-11-4-8-18(12-22)13-23(28)19-14-20-9-5-10-21(15-19)27(20)16-17-6-2-1-3-7-17/h1-4,6-8,11-12,19-21,24H,5,9-10,13-16H2.
What are the key properties of 1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone?
1-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[3-(difluoromethoxy)phenyl]ethanone has a molecular weight of 399.48 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 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-(difluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 171949096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).