[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C84H108F6N6O18S2 — CID 159027166

About [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159027166) has the molecular formula C84H108F6N6O18S2 and a molecular weight of 1680.01 g/mol. Its IUPAC name is [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159027166
• Molecular Formula: C84H108F6N6O18S2
• Molecular Weight: 1680.01 g/mol
• Exact Mass: 1678.78
• IUPAC Name: [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: [2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OCCC)ccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)(C([2H])([2H])[2H])C(F)(F)F.[2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OCCC)ccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@H](C)C[C@H]1C)(C([2H])([2H])[2H])C(F)(F)F
• InChI: InChI=1S/2C42H54F3N3O9S/c2*1-6-17-55-29-11-14-32-27(19-29)15-16-46-37(32)56-30-20-34-35(49)23-41(39(52)47-58(53,54)31-12-13-31)22-28(41)10-8-7-9-25(2)18-26(3)33(38(51)48(34)24-30)21-36(50)57-40(4,5)42(43,44)45/h2*8,10-11,14-16,19,25-26,28,30-31,33-34H,6-7,9,12-13,17-18,20-24H2,1-5H3,(H,47,52)/b2*10-8-/t25-,26+,28+,30+,33-,34-,41+;25-,26-,28-,30-,33+,34+,41-/m01/s1/i2*4D3,5D3
• InChIKey: JUKPQCCNTZGERH-VDDANJDISA-N
• XLogP: 13.70
• TPSA: 316.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.01
LogP ≤ 5	13.70
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 [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159027166) is [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is [2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OCCC)ccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@@H](C)C[C@H]1C)(C([2H])([2H])[2H])C(F)(F)F.[2H]C([2H])([2H])C(OC(=O)C[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OCCC)ccc34)C[C@H]2C(=O)C[C@]2(C(=O)NS(=O)(=O)C3CC3)C[C@H]2/C=C\CC[C@H](C)C[C@H]1C)(C([2H])([2H])[2H])C(F)(F)F.

What is the InChIKey of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is JUKPQCCNTZGERH-VDDANJDISA-N. The full InChI is InChI=1S/2C42H54F3N3O9S/c2*1-6-17-55-29-11-14-32-27(19-29)15-16-46-37(32)56-30-20-34-35(49)23-41(39(52)47-58(53,54)31-12-13-31)22-28(41)10-8-7-9-25(2)18-26(3)33(38(51)48(34)24-30)21-36(50)57-40(4,5)42(43,44)45/h2*8,10-11,14-16,19,25-26,28,30-31,33-34H,6-7,9,12-13,17-18,20-24H2,1-5H3,(H,47,52)/b2*10-8-/t25-,26+,28+,30+,33-,34-,41+;25-,26-,28-,30-,33+,34+,41-/m01/s1/i2*4D3,5D3.

What are the key properties of [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 1680.01 g/mol, XLogP of 13.70, 26 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate;[1,1,1-trideuterio-3,3,3-trifluoro-2-(trideuteriomethyl)propan-2-yl] 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propoxyisoquinolin-1-yl)oxy-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159027166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).