[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone

C19H22ClFN2O2 — CID 72921312

IUPAC[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C19H22ClFN2O2/c20-15-6-14(7-16(21)8-15)19(25)23-10-12-4-5-17(23)11-22(9-12)18(24)13-2-1-3-13/h6-8,12-13,17H,1-5,9-11H2/t12-,17+/m0/s1
InChIKeyRTDVEVBZKOXBDC-YVEFUNNKSA-N
MW364.85 g/mol
LogP3.34
Rot. Bonds2

About [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone

[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (PubChem CID 72921312) has the molecular formula C19H22ClFN2O2 and a molecular weight of 364.85 g/mol. Its IUPAC name is [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
PubChem CID72921312
Molecular FormulaC19H22ClFN2O2
Molecular Weight364.85 g/mol
Exact Mass364.14
IUPAC Name[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C19H22ClFN2O2/c20-15-6-14(7-16(21)8-15)19(25)23-10-12-4-5-17(23)11-22(9-12)18(24)13-2-1-3-13/h6-8,12-13,17H,1-5,9-11H2/t12-,17+/m0/s1
InChIKeyRTDVEVBZKOXBDC-YVEFUNNKSA-N
XLogP3.34
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclobutyl-[(1R,5S)-6-(3,5-dimethylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 164639287
cyclobutyl-[(1S,5R)-6-[3-(difluoromethoxy)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72857687
1-[(1R,5S)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 133114974
cyclobutyl-[(1S,5R)-6-(3-phenylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72859947
[(1R,5S)-6-(5-chlorothiophene-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 133125485
cyclobutyl-[(1S,5R)-6-(2-methoxypyridine-4-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72871104
1-[(1S,5R)-3-(cyclobutanecarbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]-3-phenylprop-2-en-1-one
CID 91940475
(3,5-difluorophenyl)-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
CID 72931454
1-[(1R,5S)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133130249
1-[(1S,5R)-6-[4-(pyrrolidin-1-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 74235165
(1S,5R)-3-(cyclobutanecarbonyl)-N-(2-methoxy-5-methylphenyl)-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
CID 72893887
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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The IUPAC name of [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone (CID 72921312) is [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone.
What is the SMILES notation for [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The canonical SMILES for [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@@H]2CC[C@H](C1)N(C(=O)c1cc(F)cc(Cl)c1)C2.
What is the InChIKey of [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
The InChIKey is RTDVEVBZKOXBDC-YVEFUNNKSA-N. The full InChI is InChI=1S/C19H22ClFN2O2/c20-15-6-14(7-16(21)8-15)19(25)23-10-12-4-5-17(23)11-22(9-12)18(24)13-2-1-3-13/h6-8,12-13,17H,1-5,9-11H2/t12-,17+/m0/s1.
What are the key properties of [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone?
[(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone has a molecular weight of 364.85 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-6-(3-chloro-5-fluorobenzoyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone is sourced from PubChem (CID 72921312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).