(3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-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

C44H58ClF2N3O9S — CID 158617719

About (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-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-(5-chloro-3-propan-2-yloxyisoquinolin-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 158617719) has the molecular formula C44H58ClF2N3O9S and a molecular weight of 878.48 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-propan-2-yloxyisoquinolin-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-(5-chloro-3-propan-2-yloxyisoquinolin-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: 158617719
• Molecular Formula: C44H58ClF2N3O9S
• Molecular Weight: 878.48 g/mol
• Exact Mass: 877.36
• IUPAC Name: (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-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: CC(C)Oc1cc2c(Cl)cccc2c(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)n1
• InChI: InChI=1S/C44H58ClF2N3O9S/c1-25(2)57-36-20-32-30(14-11-15-33(32)45)38(48-36)58-29-19-34-35(51)23-44(40(54)49-60(55,56)42(7)16-17-42)22-28(44)13-10-9-12-26(3)18-27(4)31(39(53)50(34)24-29)21-37(52)59-41(5,6)43(8,46)47/h10-11,13-15,20,25-29,31,34H,9,12,16-19,21-24H2,1-8H3,(H,49,54)/b13-10-/t26-,27+,28+,29+,31-,34-,44+/m0/s1
• InChIKey: QYEWWXLCNMVUJW-KYCKUPFUSA-N
• XLogP: 7.98
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.48
LogP ≤ 5	7.98
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)-18-(5-chloro-3-propan-2-yloxyisoquinolin-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-(5-chloro-3-propan-2-yloxyisoquinolin-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 158617719) is (3,3-difluoro-2-methylbutan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-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-(5-chloro-3-propan-2-yloxyisoquinolin-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-(5-chloro-3-propan-2-yloxyisoquinolin-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 CC(C)Oc1cc2c(Cl)cccc2c(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)n1.

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-propan-2-yloxyisoquinolin-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 QYEWWXLCNMVUJW-KYCKUPFUSA-N. The full InChI is InChI=1S/C44H58ClF2N3O9S/c1-25(2)57-36-20-32-30(14-11-15-33(32)45)38(48-36)58-29-19-34-35(51)23-44(40(54)49-60(55,56)42(7)16-17-42)22-28(44)13-10-9-12-26(3)18-27(4)31(39(53)50(34)24-29)21-37(52)59-41(5,6)43(8,46)47/h10-11,13-15,20,25-29,31,34H,9,12,16-19,21-24H2,1-8H3,(H,49,54)/b13-10-/t26-,27+,28+,29+,31-,34-,44+/m0/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-propan-2-yloxyisoquinolin-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-(5-chloro-3-propan-2-yloxyisoquinolin-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 878.48 g/mol, XLogP of 7.98, 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)-18-(5-chloro-3-propan-2-yloxyisoquinolin-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 158617719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).