[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C41H53F3N4O9S — CID 159563221

About [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159563221) has the molecular formula C41H53F3N4O9S and a molecular weight of 840.99 g/mol. Its IUPAC name is [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159563221
• Molecular Formula: C41H53F3N4O9S
• Molecular Weight: 840.99 g/mol
• Exact Mass: 840.39
• IUPAC Name: [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: [2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nn(CC)c(=O)c4ccccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)(C([2H])([2H])[2H])C(F)(F)F
• InChI: InChI=1S/C41H53F3N4O9S/c1-7-48-36(52)29-15-11-10-14-28(29)34(45-48)56-27-19-31-32(49)22-40(37(53)46-58(54,55)39(6)16-17-39)21-26(40)13-9-8-12-24(2)18-25(3)30(35(51)47(31)23-27)20-33(50)57-38(4,5)41(42,43)44/h9-11,13-15,24-27,30-31H,7-8,12,16-23H2,1-6H3,(H,46,53)/b13-9-/t24-,25-,26-,27-,30+,31+,40-/m1/s1/i4D3,5D3
• InChIKey: ZJBLZVBWDWZKMK-PQTDMBLVSA-N
• XLogP: 5.63
• TPSA: 171.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.99
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159563221) is [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is [2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nn(CC)c(=O)c4ccccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3(C)CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)(C([2H])([2H])[2H])C(F)(F)F.

What is the InChIKey of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is ZJBLZVBWDWZKMK-PQTDMBLVSA-N. The full InChI is InChI=1S/C41H53F3N4O9S/c1-7-48-36(52)29-15-11-10-14-28(29)34(45-48)56-27-19-31-32(49)22-40(37(53)46-58(54,55)39(6)16-17-39)21-26(40)13-9-8-12-24(2)18-25(3)30(35(51)47(31)23-27)20-33(50)57-38(4,5)41(42,43)44/h9-11,13-15,24-27,30-31H,7-8,12,16-23H2,1-6H3,(H,46,53)/b13-9-/t24-,25-,26-,27-,30+,31+,40-/m1/s1/i4D3,5D3.

What are the key properties of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 840.99 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(3-ethyl-4-oxophthalazin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159563221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).