2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C18H16Cl3F3N2O9S — CID 58925977

About 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 58925977) has the molecular formula C18H16Cl3F3N2O9S and a molecular weight of 599.75 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 58925977
• Molecular Formula: C18H16Cl3F3N2O9S
• Molecular Weight: 599.75 g/mol
• Exact Mass: 597.96
• IUPAC Name: 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: COc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)C(O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O
• InChI: InChI=1S/C18H16Cl3F3N2O9S/c1-32-12-4-9-10(5-13(12)33-2)26(16(29)34-7-17(19,20)21)15(28)11-3-8(6-25(11)14(9)27)35-36(30,31)18(22,23)24/h4-6,11,15,28H,3,7H2,1-2H3/t11-,15?/m0/s1
• InChIKey: PMZZUAYLYYLMLS-VPHXOMNUSA-N
• XLogP: 3.27
• TPSA: 131.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.75
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 58925977) is 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is COc1cc2c(cc1OC)N(C(=O)OCC(Cl)(Cl)Cl)C(O)[C@@H]1CC(OS(=O)(=O)C(F)(F)F)=CN1C2=O.

What is the InChIKey of 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is PMZZUAYLYYLMLS-VPHXOMNUSA-N. The full InChI is InChI=1S/C18H16Cl3F3N2O9S/c1-32-12-4-9-10(5-13(12)33-2)26(16(29)34-7-17(19,20)21)15(28)11-3-8(6-25(11)14(9)27)35-36(30,31)18(22,23)24/h4-6,11,15,28H,3,7H2,1-2H3/t11-,15?/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 599.75 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6aS)-6-hydroxy-2,3-dimethoxy-11-oxo-8-(trifluoromethylsulfonyloxy)-6a,7-dihydro-6H-pyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 58925977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).