2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

C20H24N4O4 — CID 133120605

IUPAC2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cc1noc3ccccc13)C2
InChIInChI=1S/C20H24N4O4/c1-22(2)19(26)12-24-14-8-7-13(20(24)27)10-23(11-14)18(25)9-16-15-5-3-4-6-17(15)28-21-16/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyLRPIBVKYDRHWMW-KGLIPLIRSA-N
MW384.44 g/mol
LogP0.91
Rot. Bonds4

About 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 133120605) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID133120605
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Name2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cc1noc3ccccc13)C2
InChIInChI=1S/C20H24N4O4/c1-22(2)19(26)12-24-14-8-7-13(20(24)27)10-23(11-14)18(25)9-16-15-5-3-4-6-17(15)28-21-16/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m1/s1
InChIKeyLRPIBVKYDRHWMW-KGLIPLIRSA-N
XLogP0.91
TPSA86.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S,5R)-3-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 118787681
(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 77083744
2-(1,2-benzoxazol-3-yl)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79410823
benzyl (1S,5R)-6-[2-(dimethylamino)-2-oxoethyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 72912701
2-[(1S,5R)-3-[3-(1H-benzimidazol-2-yl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 72868046
2-(1,2-benzoxazol-3-yl)-1-(3-bromopiperidin-1-yl)ethanone
CID 80659996
2-[(1R,5S)-3-[3-(4-chlorophenyl)propanoyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
CID 133116033
2-(1,2-benzoxazol-3-yl)-1-(3-pyrazol-1-ylpyrrolidin-1-yl)ethanone
CID 126946357
2-(1,2-benzoxazol-3-yl)-1-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]ethanone
CID 91795091
2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164456
2-(1,2-benzoxazol-3-yl)-1-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107224813
2-(1,2-benzoxazol-3-yl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 62534270

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 133120605) is 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1C(=O)[C@@H]2CC[C@H]1CN(C(=O)Cc1noc3ccccc13)C2.
What is the InChIKey of 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is LRPIBVKYDRHWMW-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-22(2)19(26)12-24-14-8-7-13(20(24)27)10-23(11-14)18(25)9-16-15-5-3-4-6-17(15)28-21-16/h3-6,13-14H,7-12H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 384.44 g/mol, XLogP of 0.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-[2-(1,2-benzoxazol-3-yl)acetyl]-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133120605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).