1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone

C20H27FN2O — CID 70733475

IUPAC1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C20H27FN2O/c21-18-7-4-15(5-8-18)10-20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9-14H2/t17-,19-/m1/s1
InChIKeyVIMXFCUEUSGEKM-IEBWSBKVSA-N
MW330.45 g/mol
LogP3.09
Rot. Bonds4

About 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone

1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 70733475) has the molecular formula C20H27FN2O and a molecular weight of 330.45 g/mol. Its IUPAC name is 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
PubChem CID70733475
Molecular FormulaC20H27FN2O
Molecular Weight330.45 g/mol
Exact Mass330.21
IUPAC Name1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2
InChIInChI=1S/C20H27FN2O/c21-18-7-4-15(5-8-18)10-20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9-14H2/t17-,19-/m1/s1
InChIKeyVIMXFCUEUSGEKM-IEBWSBKVSA-N
XLogP3.09
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 72856646
1-(3-aminoazetidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 63753631
2-(4-acetylphenoxy)-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133127908
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,5-dimethylphenyl)methanone
CID 70758888
4-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzonitrile
CID 133136064
2-(4-methylsulfonylphenyl)-1-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 70774655
2-(4-fluorophenyl)-1-(3-piperazin-1-ylazetidin-1-yl)ethanone
CID 66195575
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 70757953
7-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 133127681
1-[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 72868220
1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]-2-(4-fluorophenyl)ethanone;formic acid
CID 71784751
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-1-[(1S,5S)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133137943

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone (CID 70733475) is 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1C[C@@H]2CC[C@H](C1)N(CC1CCC1)C2.
What is the InChIKey of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is VIMXFCUEUSGEKM-IEBWSBKVSA-N. The full InChI is InChI=1S/C20H27FN2O/c21-18-7-4-15(5-8-18)10-20(24)23-13-17-6-9-19(14-23)22(12-17)11-16-2-1-3-16/h4-5,7-8,16-17,19H,1-3,6,9-14H2/t17-,19-/m1/s1.
What are the key properties of 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone?
1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 330.45 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 70733475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).