[(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

C20H25F3N2O7SSi — CID 172769640

About [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate

[(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (PubChem CID 172769640) has the molecular formula C20H25F3N2O7SSi and a molecular weight of 522.57 g/mol. Its IUPAC name is [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
• PubChem CID: 172769640
• Molecular Formula: C20H25F3N2O7SSi
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.11
• IUPAC Name: [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate
• SMILES: COc1ccc2c(c1)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1C(=O)N2COCC[Si](C)(C)C
• InChI: InChI=1S/C20H25F3N2O7SSi/c1-30-13-5-6-16-15(9-13)18(26)24-11-14(32-33(28,29)20(21,22)23)10-17(24)19(27)25(16)12-31-7-8-34(2,3)4/h5-6,9,11,17H,7-8,10,12H2,1-4H3/t17-/m0/s1
• InChIKey: MTWYACQFAXZDQW-KRWDZBQOSA-N
• XLogP: 3.28
• TPSA: 102.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?

The IUPAC name of [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate (CID 172769640) is [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?

The canonical SMILES for [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is COc1ccc2c(c1)C(=O)N1C=C(OS(=O)(=O)C(F)(F)F)C[C@H]1C(=O)N2COCC[Si](C)(C)C.

What is the InChIKey of [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?

The InChIKey is MTWYACQFAXZDQW-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25F3N2O7SSi/c1-30-13-5-6-16-15(9-13)18(26)24-11-14(32-33(28,29)20(21,22)23)10-17(24)19(27)25(16)12-31-7-8-34(2,3)4/h5-6,9,11,17H,7-8,10,12H2,1-4H3/t17-/m0/s1.

What are the key properties of [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate?

[(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate has a molecular weight of 522.57 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(6aS)-2-methoxy-6,11-dioxo-5-(2-trimethylsilylethoxymethyl)-6a,7-dihydropyrrolo[2,1-c][1,4]benzodiazepin-8-yl] trifluoromethanesulfonate is sourced from PubChem (CID 172769640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).