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

C42H54F3N3O9S — CID 146685812

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 146685812) has the molecular formula C42H54F3N3O9S and a molecular weight of 833.97 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 146685812
• Molecular Formula: C42H54F3N3O9S
• Molecular Weight: 833.97 g/mol
• Exact Mass: 833.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nccc6cc(OC)ccc56)CN4C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC/C=C\[C@@H]2C3)CC1
• InChI: InChI=1S/C42H54F3N3O9S/c1-7-40(15-16-40)58(53,54)47-38(52)41-22-28(41)11-9-8-10-25(2)18-26(3)32(21-35(50)57-39(4,5)42(43,44)45)37(51)48-24-30(20-33(48)34(49)23-41)56-36-31-13-12-29(55-6)19-27(31)14-17-46-36/h9,11-14,17,19,25-26,28,30,32-33H,7-8,10,15-16,18,20-24H2,1-6H3,(H,47,52)/b11-9-/t25-,26-,28-,30-,32+,33+,41-/m1/s1
• InChIKey: POOJITKGHSULLY-ZRLAYZPWSA-N
• XLogP: 6.85
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• 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 (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 146685812) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-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 (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CCC1(S(=O)(=O)NC(=O)[C@]23CC(=O)[C@@H]4C[C@@H](Oc5nccc6cc(OC)ccc56)CN4C(=O)[C@@H](CC(=O)OC(C)(C)C(F)(F)F)[C@H](C)C[C@H](C)CC/C=C\[C@@H]2C3)CC1.

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

The InChIKey is POOJITKGHSULLY-ZRLAYZPWSA-N. The full InChI is InChI=1S/C42H54F3N3O9S/c1-7-40(15-16-40)58(53,54)47-38(52)41-22-28(41)11-9-8-10-25(2)18-26(3)32(21-35(50)57-39(4,5)42(43,44)45)37(51)48-24-30(20-33(48)34(49)23-41)56-36-31-13-12-29(55-6)19-27(31)14-17-46-36/h9,11-14,17,19,25-26,28,30,32-33H,7-8,10,15-16,18,20-24H2,1-6H3,(H,47,52)/b11-9-/t25-,26-,28-,30-,32+,33+,41-/m1/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-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, 10 rotatable bonds, 1 hydrogen bond donors, and 10 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,11R,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(6-methoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 146685812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).