2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C20H23Cl3N2O7 — CID 71167871

About 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 71167871) has the molecular formula C20H23Cl3N2O7 and a molecular weight of 509.77 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 71167871
• Molecular Formula: C20H23Cl3N2O7
• Molecular Weight: 509.77 g/mol
• Exact Mass: 508.06
• IUPAC Name: 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: CCCCOc1cc2c(cc1OC)C(=O)N1CC(=O)C[C@H]1[C@H](O)N2C(=O)OCC(Cl)(Cl)Cl
• InChI: InChI=1S/C20H23Cl3N2O7/c1-3-4-5-31-16-8-13-12(7-15(16)30-2)17(27)24-9-11(26)6-14(24)18(28)25(13)19(29)32-10-20(21,22)23/h7-8,14,18,28H,3-6,9-10H2,1-2H3/t14-,18-/m0/s1
• InChIKey: KIRXBBKLAXYSPD-KSSFIOAISA-N
• XLogP: 3.30
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.77
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 71167871) is 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is CCCCOc1cc2c(cc1OC)C(=O)N1CC(=O)C[C@H]1[C@H](O)N2C(=O)OCC(Cl)(Cl)Cl.

What is the InChIKey of 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is KIRXBBKLAXYSPD-KSSFIOAISA-N. The full InChI is InChI=1S/C20H23Cl3N2O7/c1-3-4-5-31-16-8-13-12(7-15(16)30-2)17(27)24-9-11(26)6-14(24)18(28)25(13)19(29)32-10-20(21,22)23/h7-8,14,18,28H,3-6,9-10H2,1-2H3/t14-,18-/m0/s1.

What are the key properties of 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 509.77 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (6S,6aS)-3-butoxy-6-hydroxy-2-methoxy-8,11-dioxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 71167871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).