[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H54F3N3O9S — CID 159302620

About [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159302620) has the molecular formula C42H54F3N3O9S and a molecular weight of 833.97 g/mol. Its IUPAC name is [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159302620
• Molecular Formula: C42H54F3N3O9S
• Molecular Weight: 833.97 g/mol
• Exact Mass: 833.35
• IUPAC Name: [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCCOc1cnc(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)O[C@H](C)C(F)(F)F)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C42H54F3N3O9S/c1-6-17-55-35-23-46-37(31-14-10-9-13-30(31)35)57-29-19-33-34(49)22-41(39(52)47-58(53,54)40(5)15-16-40)21-28(41)12-8-7-11-25(2)18-26(3)32(38(51)48(33)24-29)20-36(50)56-27(4)42(43,44)45/h8-10,12-14,23,25-29,32-33H,6-7,11,15-22,24H2,1-5H3,(H,47,52)/b12-8-/t25-,26-,27-,28-,29-,32+,33+,41-/m1/s1
• InChIKey: FTQPGLPJCDTJHZ-PRXZDAJFSA-N
• XLogP: 6.85
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.97
LogP ≤ 5	6.85
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 [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159302620) is [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCCOc1cnc(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)O[C@H](C)C(F)(F)F)C(=O)N3C2)c2ccccc12.

What is the InChIKey of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is FTQPGLPJCDTJHZ-PRXZDAJFSA-N. The full InChI is InChI=1S/C42H54F3N3O9S/c1-6-17-55-35-23-46-37(31-14-10-9-13-30(31)35)57-29-19-33-34(49)22-41(39(52)47-58(53,54)40(5)15-16-40)21-28(41)12-8-7-11-25(2)18-26(3)32(38(51)48(33)24-29)20-36(50)56-27(4)42(43,44)45/h8-10,12-14,23,25-29,32-33H,6-7,11,15-22,24H2,1-5H3,(H,47,52)/b12-8-/t25-,26-,27-,28-,29-,32+,33+,41-/m1/s1.

What are the key properties of [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 833.97 g/mol, XLogP of 6.85, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1,1,1-trifluoropropan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-(4-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159302620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).