(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H54F3N3O10S — CID 147721135

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147721135) has the molecular formula C42H54F3N3O10S and a molecular weight of 849.97 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 147721135
• Molecular Formula: C42H54F3N3O10S
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\[C@H](C)CCC[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)ncc(OC)c2c1
• InChI: InChI=1S/C42H54F3N3O10S/c1-24-9-8-10-25(2)30(19-35(50)58-39(3,4)42(43,44)45)37(51)48-23-28(57-36-29-14-13-27(55-6)17-31(29)34(56-7)22-46-36)18-32(48)33(49)21-41(20-26(41)12-11-24)38(52)47-59(53,54)40(5)15-16-40/h11-14,17,22,24-26,28,30,32H,8-10,15-16,18-21,23H2,1-7H3,(H,47,52)/b12-11-/t24-,25-,26-,28-,30+,32+,41-/m1/s1
• InChIKey: GWPFKRHCFDWZQY-FCEFUTKKSA-N
• XLogP: 6.47
• TPSA: 167.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147721135) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\[C@H](C)CCC[C@@H](C)[C@H](CC(=O)OC(C)(C)C(F)(F)F)C(=O)N4C3)ncc(OC)c2c1.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is GWPFKRHCFDWZQY-FCEFUTKKSA-N. The full InChI is InChI=1S/C42H54F3N3O10S/c1-24-9-8-10-25(2)30(19-35(50)58-39(3,4)42(43,44)45)37(51)48-23-28(57-36-29-14-13-27(55-6)17-31(29)34(56-7)22-46-36)18-32(48)33(49)21-41(20-26(41)12-11-24)38(52)47-59(53,54)40(5)15-16-40/h11-14,17,22,24-26,28,30,32H,8-10,15-16,18-21,23H2,1-7H3,(H,47,52)/b12-11-/t24-,25-,26-,28-,30+,32+,41-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 849.97 g/mol, XLogP of 6.47, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,9R,13R,14S,18R)-18-(4,6-dimethoxyisoquinolin-1-yl)oxy-9,13-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 147721135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).