3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

C21H21N3O2S — CID 162801857

About 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile

3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (PubChem CID 162801857) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• PubChem CID: 162801857
• Molecular Formula: C21H21N3O2S
• Molecular Weight: 379.49 g/mol
• Exact Mass: 379.14
• IUPAC Name: 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile
• SMILES: CSCC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2
• InChI: InChI=1S/C21H21N3O2S/c1-27-13-20(25)23-10-15-8-17(12-23)19-6-5-18(21(26)24(19)11-15)16-4-2-3-14(7-16)9-22/h2-7,15,17H,8,10-13H2,1H3/t15-,17-/m1/s1
• InChIKey: GUAWCQMMNVWAOK-NVXWUHKLSA-N
• XLogP: 2.70
• TPSA: 66.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.49
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The IUPAC name of 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile (CID 162801857) is 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile.

What is the SMILES notation for 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The canonical SMILES for 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is CSCC(=O)N1C[C@H]2C[C@H](C1)c1ccc(-c3cccc(C#N)c3)c(=O)n1C2.

What is the InChIKey of 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

The InChIKey is GUAWCQMMNVWAOK-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-27-13-20(25)23-10-15-8-17(12-23)19-6-5-18(21(26)24(19)11-15)16-4-2-3-14(7-16)9-22/h2-7,15,17H,8,10-13H2,1H3/t15-,17-/m1/s1.

What are the key properties of 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile?

3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile has a molecular weight of 379.49 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R,9R)-11-(2-methylsulfanylacetyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzonitrile is sourced from PubChem (CID 162801857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).