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

C84H106F8N6O18S2 — CID 157361526

About [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157361526) has the molecular formula C84H106F8N6O18S2 and a molecular weight of 1715.99 g/mol. Its IUPAC name is [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157361526
• Molecular Formula: C84H106F8N6O18S2
• Molecular Weight: 1715.99 g/mol
• Exact Mass: 1714.76
• IUPAC Name: [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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](Oc3nccc4cc(OC)c(F)cc34)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]1CC)(C([2H])([2H])[2H])C(F)(F)F.[2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC)c(F)cc34)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]1CC)(C([2H])([2H])[2H])C(F)(F)F
• InChI: InChI=1S/2C42H53F4N3O9S/c2*1-7-25-16-24(2)10-8-9-11-27-21-41(27,38(53)48-59(54,55)40(5)13-14-40)22-33(50)32-18-28(57-36-29-19-31(43)34(56-6)17-26(29)12-15-47-36)23-49(32)37(52)30(25)20-35(51)58-39(3,4)42(44,45)46/h2*9,11-12,15,17,19,24-25,27-28,30,32H,7-8,10,13-14,16,18,20-23H2,1-6H3,(H,48,53)/b2*11-9-/t24-,25+,27+,28+,30-,32-,41+;24-,25-,27-,28-,30+,32+,41-/m01/s1/i2*3D3,4D3
• InChIKey: BIRSPTDKJPGGAY-VIXKOHAYSA-N
• XLogP: 13.98
• TPSA: 316.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.99
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157361526) is [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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](Oc3nccc4cc(OC)c(F)cc34)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]1CC)(C([2H])([2H])[2H])C(F)(F)F.[2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC)c(F)cc34)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]1CC)(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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is BIRSPTDKJPGGAY-VIXKOHAYSA-N. The full InChI is InChI=1S/2C42H53F4N3O9S/c2*1-7-25-16-24(2)10-8-9-11-27-21-41(27,38(53)48-59(54,55)40(5)13-14-40)22-33(50)32-18-28(57-36-29-19-31(43)34(56-6)17-26(29)12-15-47-36)23-49(32)37(52)30(25)20-35(51)58-39(3,4)42(44,45)46/h2*9,11-12,15,17,19,24-25,27-28,30,32H,7-8,10,13-14,16,18,20-23H2,1-6H3,(H,48,53)/b2*11-9-/t24-,25+,27+,28+,30-,32-,41+;24-,25-,27-,28-,30+,32+,41-/m01/s1/i2*3D3,4D3.

What are the key properties of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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 1715.99 g/mol, XLogP of 13.98, 24 rotatable bonds, 2 hydrogen bond donors, and 20 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,11S,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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)-13-ethyl-18-(7-fluoro-6-methoxyisoquinolin-1-yl)oxy-11-methyl-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 157361526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).