[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone

C21H22ClFN2O — CID 133110419

IUPAC[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C21H22ClFN2O/c22-19-10-17(7-9-20(19)23)21(26)25-13-16-6-8-18(14-25)24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18-/m0/s1
InChIKeyXTGOBCCYRPVINK-WMZOPIPTSA-N
MW372.87 g/mol
LogP4.22
Rot. Bonds3

About [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone

[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 133110419) has the molecular formula C21H22ClFN2O and a molecular weight of 372.87 g/mol. Its IUPAC name is [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID133110419
Molecular FormulaC21H22ClFN2O
Molecular Weight372.87 g/mol
Exact Mass372.14
IUPAC Name[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C21H22ClFN2O/c22-19-10-17(7-9-20(19)23)21(26)25-13-16-6-8-18(14-25)24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18-/m0/s1
InChIKeyXTGOBCCYRPVINK-WMZOPIPTSA-N
XLogP4.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.87
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
CID 70708168
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
CID 133115023
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinoxalin-6-ylmethanone
CID 72881858
1,3-benzodioxol-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72881423
1-benzofuran-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72861707
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(1H-indol-2-yl)methanone
CID 72840619
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2,6-dimethylpyrimidin-4-yl)methanone
CID 72882881
[(1R,5R)-6-(cyclobutylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3,4-difluorophenyl)methanone
CID 72898811
[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 72849964
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732
(1R,5R)-6-benzyl-N-methyl-N-phenyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70783270

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone (CID 133110419) is [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)c(Cl)c1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2.
What is the InChIKey of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is XTGOBCCYRPVINK-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H22ClFN2O/c22-19-10-17(7-9-20(19)23)21(26)25-13-16-6-8-18(14-25)24(12-16)11-15-4-2-1-3-5-15/h1-5,7,9-10,16,18H,6,8,11-14H2/t16-,18-/m0/s1.
What are the key properties of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone?
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 372.87 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 133110419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).