1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone

C20H24F2N2O2 — CID 133114974

IUPAC1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)Cc1cc(F)cc(F)c1)C2
InChIInChI=1S/C20H24F2N2O2/c21-16-6-14(7-17(22)9-16)8-19(25)24-11-13-4-5-18(24)12-23(10-13)20(26)15-2-1-3-15/h6-7,9,13,15,18H,1-5,8,10-12H2/t13-,18+/m1/s1
InChIKeyICCPEALLHAZIKC-ACJLOTCBSA-N
MW362.42 g/mol
LogP2.76
Rot. Bonds3

About 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone

1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone (PubChem CID 133114974) has the molecular formula C20H24F2N2O2 and a molecular weight of 362.42 g/mol. Its IUPAC name is 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
PubChem CID133114974
Molecular FormulaC20H24F2N2O2
Molecular Weight362.42 g/mol
Exact Mass362.18
IUPAC Name1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
SMILESO=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)Cc1cc(F)cc(F)c1)C2
InChIInChI=1S/C20H24F2N2O2/c21-16-6-14(7-17(22)9-16)8-19(25)24-11-13-4-5-18(24)12-23(10-13)20(26)15-2-1-3-15/h6-7,9,13,15,18H,1-5,8,10-12H2/t13-,18+/m1/s1
InChIKeyICCPEALLHAZIKC-ACJLOTCBSA-N
XLogP2.76
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72921312
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
CID 72929846
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-pyridin-4-ylpropan-1-one
CID 72891368
cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-indol-1-ylethanone
CID 133127974
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72903785
2-(4-fluorophenyl)-1-[3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]ethanone
CID 156606227
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72857687
1-[(1S,5R)-3-[(4-fluorophenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-pyridin-3-ylethanone
CID 72882321
[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133125485

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone?
The IUPAC name of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone (CID 133114974) is 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone.
What is the SMILES notation for 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone?
The canonical SMILES for 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone is O=C(C1CCC1)N1C[C@H]2CC[C@@H](C1)N(C(=O)Cc1cc(F)cc(F)c1)C2.
What is the InChIKey of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone?
The InChIKey is ICCPEALLHAZIKC-ACJLOTCBSA-N. The full InChI is InChI=1S/C20H24F2N2O2/c21-16-6-14(7-17(22)9-16)8-19(25)24-11-13-4-5-18(24)12-23(10-13)20(26)15-2-1-3-15/h6-7,9,13,15,18H,1-5,8,10-12H2/t13-,18+/m1/s1.
What are the key properties of 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone?
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone has a molecular weight of 362.42 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone is sourced from PubChem (CID 133114974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).