(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C84H104Cl2F8N6O18S2 — CID 157295410

About (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157295410) has the molecular formula C84H104Cl2F8N6O18S2 and a molecular weight of 1772.80 g/mol. Its IUPAC name is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157295410
• Molecular Formula: C84H104Cl2F8N6O18S2
• Molecular Weight: 1772.80 g/mol
• Exact Mass: 1770.61
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1.C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1
• InChI: InChI=1S/2C42H52ClF4N3O9S/c2*1-23-9-6-7-10-25-19-42(25,39(54)49-60(55,56)27-13-14-27)20-33(51)32-16-26(58-37-28-11-8-12-31(43)30(28)17-35(48-37)57-22-34(44)45)21-50(32)38(53)29(24(2)15-23)18-36(52)59-40(3,4)41(5,46)47/h2*7-8,10-12,17,23-27,29,32,34H,6,9,13-16,18-22H2,1-5H3,(H,49,54)/b2*10-7-/t23-,24+,25+,26+,29-,32-,42+;23-,24-,25-,26-,29+,32+,42-/m01/s1
• InChIKey: BBHFDMSZLPYTFT-LWGPFOHMSA-N
• XLogP: 14.90
• TPSA: 316.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 24
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1772.80
LogP ≤ 5	14.90
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 (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157295410) is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1.C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc(OCC(F)F)cc4c(Cl)cccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C(C)(F)F)[C@H](C)C1.

What is the InChIKey of (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is BBHFDMSZLPYTFT-LWGPFOHMSA-N. The full InChI is InChI=1S/2C42H52ClF4N3O9S/c2*1-23-9-6-7-10-25-19-42(25,39(54)49-60(55,56)27-13-14-27)20-33(51)32-16-26(58-37-28-11-8-12-31(43)30(28)17-35(48-37)57-22-34(44)45)21-50(32)38(53)29(24(2)15-23)18-36(52)59-40(3,4)41(5,46)47/h2*7-8,10-12,17,23-27,29,32,34H,6,9,13-16,18-22H2,1-5H3,(H,49,54)/b2*10-7-/t23-,24+,25+,26+,29-,32-,42+;23-,24-,25-,26-,29+,32+,42-/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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 1772.80 g/mol, XLogP of 14.90, 24 rotatable bonds, 2 hydrogen bond donors, and 20 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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-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-[5-chloro-3-(2,2-difluoroethoxy)isoquinolin-1-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157295410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).