1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone

C23H27NO3 — CID 171939444

IUPAC1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
SMILESCN1C2COCC1CC(C(=O)Cc1cccc(OCc3ccccc3)c1)C2
InChIInChI=1S/C23H27NO3/c1-24-20-12-19(13-21(24)16-26-15-20)23(25)11-18-8-5-9-22(10-18)27-14-17-6-3-2-4-7-17/h2-10,19-21H,11-16H2,1H3
InChIKeyXVEFATWNBYHGNE-UHFFFAOYSA-N
MW365.47 g/mol
LogP3.49
Rot. Bonds6

About 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone

1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone (PubChem CID 171939444) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
PubChem CID171939444
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone
SMILESCN1C2COCC1CC(C(=O)Cc1cccc(OCc3ccccc3)c1)C2
InChIInChI=1S/C23H27NO3/c1-24-20-12-19(13-21(24)16-26-15-20)23(25)11-18-8-5-9-22(10-18)27-14-17-6-3-2-4-7-17/h2-10,19-21H,11-16H2,1H3
InChIKeyXVEFATWNBYHGNE-UHFFFAOYSA-N
XLogP3.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(8-oxabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939430
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428
2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171939431
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939432
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)-2-(3-phenylmethoxyphenyl)ethanone
CID 171939442
2-(3,4-difluorophenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171947590
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122
(3-ethoxyphenyl)-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)methanone
CID 171947025
2-(2-fluoro-3-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171948082
benzyl 7-[2-(3,4-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947594
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
2-(4-fluoro-2-methylphenyl)-1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)ethanone
CID 171948131

Frequently Asked Questions

What is the IUPAC name of 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The IUPAC name of 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone (CID 171939444) is 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone.
What is the SMILES notation for 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The canonical SMILES for 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone is CN1C2COCC1CC(C(=O)Cc1cccc(OCc3ccccc3)c1)C2.
What is the InChIKey of 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone?
The InChIKey is XVEFATWNBYHGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-24-20-12-19(13-21(24)16-26-15-20)23(25)11-18-8-5-9-22(10-18)27-14-17-6-3-2-4-7-17/h2-10,19-21H,11-16H2,1H3.
What are the key properties of 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone?
1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone has a molecular weight of 365.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-2-(3-phenylmethoxyphenyl)ethanone is sourced from PubChem (CID 171939444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).