(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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

C90H122F4N6O22S2 — CID 160906913

About (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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

(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 160906913) has the molecular formula C90H122F4N6O22S2 and a molecular weight of 1780.11 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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: 160906913
• Molecular Formula: C90H122F4N6O22S2
• Molecular Weight: 1780.11 g/mol
• Exact Mass: 1778.80
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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: COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)c2ccc(OC)cc12.COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)c2ccc(OC)cc12
• InChI: InChI=1S/2C45H61F2N3O11S/c2*1-27-11-9-10-12-29-23-45(29,41(54)49-62(55,56)43(5)15-16-43)24-36(51)35-21-31(60-39-32-14-13-30(58-8)20-34(32)37(25-48-39)59-18-17-57-7)26-50(35)40(53)33(28(2)19-27)22-38(52)61-42(3,4)44(6,46)47/h2*10,12-14,20,25,27-29,31,33,35H,9,11,15-19,21-24,26H2,1-8H3,(H,49,54)/b2*12-10-/t27-,28+,29+,31+,33-,35-,45+;27-,28-,29-,31-,33+,35+,45-/m01/s1
• InChIKey: SQGOPBGCPPXCPH-QLCBNVIHSA-N
• XLogP: 13.15
• TPSA: 353.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 28
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1780.11
LogP ≤ 5	13.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 160906913) is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)c2ccc(OC)cc12.COCCOc1cnc(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N3C2)c2ccc(OC)cc12.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 SQGOPBGCPPXCPH-QLCBNVIHSA-N. The full InChI is InChI=1S/2C45H61F2N3O11S/c2*1-27-11-9-10-12-29-23-45(29,41(54)49-62(55,56)43(5)15-16-43)24-36(51)35-21-31(60-39-32-14-13-30(58-8)20-34(32)37(25-48-39)59-18-17-57-7)26-50(35)40(53)33(28(2)19-27)22-38(52)61-42(3,4)44(6,46)47/h2*10,12-14,20,25,27-29,31,33,35H,9,11,15-19,21-24,26H2,1-8H3,(H,49,54)/b2*12-10-/t27-,28+,29+,31+,33-,35-,45+;27-,28-,29-,31-,33+,35+,45-/m01/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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?

(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 1780.11 g/mol, XLogP of 13.15, 28 rotatable bonds, 2 hydrogen bond donors, and 24 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)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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;(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-[6-methoxy-4-(2-methoxyethoxy)isoquinolin-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 160906913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).