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

C20H25N3O3 — CID 133122579

IUPAC2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-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(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C20H25N3O3/c1-21(2)19(24)13-23-16-8-7-15(20(23)25)10-22(11-16)12-17-9-14-5-3-4-6-18(14)26-17/h3-6,9,15-16H,7-8,10-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyCOVGCRWBOJCLBH-CVEARBPZSA-N
MW355.44 g/mol
LogP1.94
Rot. Bonds4

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

2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (PubChem CID 133122579) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
PubChem CID133122579
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-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(Cc1cc3ccccc3o1)C2
InChIInChI=1S/C20H25N3O3/c1-21(2)19(24)13-23-16-8-7-15(20(23)25)10-22(11-16)12-17-9-14-5-3-4-6-18(14)26-17/h3-6,9,15-16H,7-8,10-13H2,1-2H3/t15-,16+/m1/s1
InChIKeyCOVGCRWBOJCLBH-CVEARBPZSA-N
XLogP1.94
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide (CID 133122579) is 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-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(Cc1cc3ccccc3o1)C2.
What is the InChIKey of 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
The InChIKey is COVGCRWBOJCLBH-CVEARBPZSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-21(2)19(24)13-23-16-8-7-15(20(23)25)10-22(11-16)12-17-9-14-5-3-4-6-18(14)26-17/h3-6,9,15-16H,7-8,10-13H2,1-2H3/t15-,16+/m1/s1.
What are the key properties of 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide?
2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide has a molecular weight of 355.44 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S)-3-(1-benzofuran-2-ylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 133122579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).