(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C43H56F3N3O9S — CID 158559871

About (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158559871) 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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 158559871
• 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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCOc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N4C3)c2cc1F
• InChI: InChI=1S/C43H56F3N3O9S/c1-7-26-17-25(3)11-9-10-12-28-22-43(28,40(53)48-59(54,55)30-13-14-30)23-35(50)34-19-29(57-38-31-20-33(44)36(56-8-2)18-27(31)15-16-47-38)24-49(34)39(52)32(26)21-37(51)58-41(4,5)42(6,45)46/h10,12,15-16,18,20,25-26,28-30,32,34H,7-9,11,13-14,17,19,21-24H2,1-6H3,(H,48,53)/b12-10-/t25-,26-,28-,29-,32+,34+,43-/m1/s1
• InChIKey: UVVQLBCCZFQHHK-RLEZYKBXSA-N
• XLogP: 7.08
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• 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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158559871) is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCOc1cc2ccnc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C(C)(F)F)C(=O)N4C3)c2cc1F.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is UVVQLBCCZFQHHK-RLEZYKBXSA-N. The full InChI is InChI=1S/C43H56F3N3O9S/c1-7-26-17-25(3)11-9-10-12-28-22-43(28,40(53)48-59(54,55)30-13-14-30)23-35(50)34-19-29(57-38-31-20-33(44)36(56-8-2)18-27(31)15-16-47-38)24-49(34)39(52)32(26)21-37(51)58-41(4,5)42(6,45)46/h10,12,15-16,18,20,25-26,28-30,32,34H,7-9,11,13-14,17,19,21-24H2,1-6H3,(H,48,53)/b12-10-/t25-,26-,28-,29-,32+,34+,43-/m1/s1.

What are the key properties of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-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, 12 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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-ethoxy-7-fluoroisoquinolin-1-yl)oxy-13-ethyl-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158559871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).