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

C22H24F2N2O2 — CID 133115023

IUPAC[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C22H24F2N2O2/c23-22(24)28-20-10-7-18(8-11-20)21(27)26-14-17-6-9-19(15-26)25(13-17)12-16-4-2-1-3-5-16/h1-5,7-8,10-11,17,19,22H,6,9,12-15H2/t17-,19-/m0/s1
InChIKeyUCWXSJNUZGCMHC-HKUYNNGSSA-N
MW386.44 g/mol
LogP4.02
Rot. Bonds5

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

[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone (PubChem CID 133115023) has the molecular formula C22H24F2N2O2 and a molecular weight of 386.44 g/mol. Its IUPAC name is [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
PubChem CID133115023
Molecular FormulaC22H24F2N2O2
Molecular Weight386.44 g/mol
Exact Mass386.18
IUPAC Name[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(OC(F)F)cc1)N1C[C@H]2CC[C@@H](C1)N(Cc1ccccc1)C2
InChIInChI=1S/C22H24F2N2O2/c23-22(24)28-20-10-7-18(8-11-20)21(27)26-14-17-6-9-19(15-26)25(13-17)12-16-4-2-1-3-5-16/h1-5,7-8,10-11,17,19,22H,6,9,12-15H2/t17-,19-/m0/s1
InChIKeyUCWXSJNUZGCMHC-HKUYNNGSSA-N
XLogP4.02
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.44
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(3-chloro-4-fluorophenyl)methanone
CID 133110419
[(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
(1S,5S)-6-[4-(difluoromethoxy)benzoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133120286
1-[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-methoxyethanone
CID 133123736
5-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-3-chloro-1H-pyridin-2-one
CID 70708168
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-3-phenoxypropan-1-one
CID 70786179
[(1R,5R)-6-[(3,5-dimethoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]-pyridin-4-ylmethanone
CID 72907913
(1S,5S)-6-benzyl-N-ethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133122401
1-[(1R,5R)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-2-(2-hydroxyphenyl)ethanone
CID 72871732

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone?
The IUPAC name of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone (CID 133115023) is [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone?
The canonical SMILES for [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone is O=C(c1ccc(OC(F)F)cc1)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]-[4-(difluoromethoxy)phenyl]methanone?
The InChIKey is UCWXSJNUZGCMHC-HKUYNNGSSA-N. The full InChI is InChI=1S/C22H24F2N2O2/c23-22(24)28-20-10-7-18(8-11-20)21(27)26-14-17-6-9-19(15-26)25(13-17)12-16-4-2-1-3-5-16/h1-5,7-8,10-11,17,19,22H,6,9,12-15H2/t17-,19-/m0/s1.
What are the key properties of [(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone?
[(1S,5S)-6-benzyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-[4-(difluoromethoxy)phenyl]methanone has a molecular weight of 386.44 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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]-[4-(difluoromethoxy)phenyl]methanone is sourced from PubChem (CID 133115023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).