(3,3-difluoro-2-methylbutan-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

C43H56F3N3O9S — CID 158995405

About (3,3-difluoro-2-methylbutan-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

(3,3-difluoro-2-methylbutan-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 (PubChem CID 158995405) has the molecular formula C43H56F3N3O9S and a molecular weight of 847.99 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-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.

Molecular Properties

• Compound Name: (3,3-difluoro-2-methylbutan-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
• PubChem CID: 158995405
• Molecular Formula: C43H56F3N3O9S
• Molecular Weight: 847.99 g/mol
• Exact Mass: 847.37
• IUPAC Name: (3,3-difluoro-2-methylbutan-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
• SMILES: CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(C)(F)F
• InChI: InChI=1S/C43H56F3N3O9S/c1-8-26-17-25(2)11-9-10-12-28-22-43(28,39(53)48-59(54,55)41(5)14-15-41)23-34(50)33-19-29(57-37-30-20-32(44)35(56-7)18-27(30)13-16-47-37)24-49(33)38(52)31(26)21-36(51)58-40(3,4)42(6,45)46/h10,12-13,16,18,20,25-26,28-29,31,33H,8-9,11,14-15,17,19,21-24H2,1-7H3,(H,48,53)/b12-10-/t25-,26+,28+,29+,31-,33-,43+/m0/s1
• InChIKey: JXSCFQGZSIFNJS-WNVVGRDUSA-N
• XLogP: 7.08
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.99
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoro-2-methylbutan-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?

The IUPAC name of (3,3-difluoro-2-methylbutan-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 (CID 158995405) is (3,3-difluoro-2-methylbutan-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.

What is the SMILES notation for (3,3-difluoro-2-methylbutan-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?

The canonical SMILES for (3,3-difluoro-2-methylbutan-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 is CC[C@@H]1C[C@@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(C)(F)F.

What is the InChIKey of (3,3-difluoro-2-methylbutan-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?

The InChIKey is JXSCFQGZSIFNJS-WNVVGRDUSA-N. The full InChI is InChI=1S/C43H56F3N3O9S/c1-8-26-17-25(2)11-9-10-12-28-22-43(28,39(53)48-59(54,55)41(5)14-15-41)23-34(50)33-19-29(57-37-30-20-32(44)35(56-7)18-27(30)13-16-47-37)24-49(33)38(52)31(26)21-36(51)58-40(3,4)42(6,45)46/h10,12-13,16,18,20,25-26,28-29,31,33H,8-9,11,14-15,17,19,21-24H2,1-7H3,(H,48,53)/b12-10-/t25-,26+,28+,29+,31-,33-,43+/m0/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-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?

(3,3-difluoro-2-methylbutan-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 has a molecular weight of 847.99 g/mol, XLogP of 7.08, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoro-2-methylbutan-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 is sourced from PubChem (CID 158995405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).