[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

C23H24N2O2 — CID 133114990

IUPAC[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C23H24N2O2/c26-23(18-6-2-1-3-7-18)25-14-17-10-11-20(15-25)24(13-17)16-21-12-19-8-4-5-9-22(19)27-21/h1-9,12,17,20H,10-11,13-16H2/t17-,20-/m0/s1
InChIKeyQXPUMUJJIWDGCU-PXNSSMCTSA-N
MW360.46 g/mol
LogP4.17
Rot. Bonds3

About [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone

[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (PubChem CID 133114990) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
PubChem CID133114990
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C23H24N2O2/c26-23(18-6-2-1-3-7-18)25-14-17-10-11-20(15-25)24(13-17)16-21-12-19-8-4-5-9-22(19)27-21/h1-9,12,17,20H,10-11,13-16H2/t17-,20-/m0/s1
InChIKeyQXPUMUJJIWDGCU-PXNSSMCTSA-N
XLogP4.17
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72850392
[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyrazin-2-ylmethanone
CID 133120309
(1R,5R)-6-(1-benzofuran-2-ylmethyl)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonane
CID 72885741
1-benzofuran-5-yl-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72861707
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
CID 133110419
(2-methyl-1-benzofuran-5-yl)-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72934147
phenyl-[(1R,5R)-6-(2-propoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72925888
[(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
[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-quinolin-6-ylmethanone
CID 72898202
4-[[(1R,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]-1,3-thiazole
CID 133115406
(2-amino-4-pyridinyl)-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]methanone
CID 72866577

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The IUPAC name of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone (CID 133114990) is [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone.
What is the SMILES notation for [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The canonical SMILES for [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is O=C(c1ccccc1)N1C[C@H]2CC[C@@H](C1)N(Cc1cc3ccccc3o1)C2.
What is the InChIKey of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
The InChIKey is QXPUMUJJIWDGCU-PXNSSMCTSA-N. The full InChI is InChI=1S/C23H24N2O2/c26-23(18-6-2-1-3-7-18)25-14-17-10-11-20(15-25)24(13-17)16-21-12-19-8-4-5-9-22(19)27-21/h1-9,12,17,20H,10-11,13-16H2/t17-,20-/m0/s1.
What are the key properties of [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone?
[(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone has a molecular weight of 360.46 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5S)-6-(1-benzofuran-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-phenylmethanone is sourced from PubChem (CID 133114990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).