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

C42H53F4N3O9S — CID 147244887

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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 147244887) has the molecular formula C42H53F4N3O9S and a molecular weight of 851.96 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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: 147244887
• Molecular Formula: C42H53F4N3O9S
• Molecular Weight: 851.96 g/mol
• Exact Mass: 851.34
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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)c(F)cc56)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/C42H53F4N3O9S/c1-7-40(13-14-40)59(54,55)48-38(53)41-21-27(41)11-9-8-10-24(2)16-25(3)29(20-35(51)58-39(4,5)42(44,45)46)37(52)49-23-28(18-32(49)33(50)22-41)57-36-30-19-31(43)34(56-6)17-26(30)12-15-47-36/h9,11-12,15,17,19,24-25,27-29,32H,7-8,10,13-14,16,18,20-23H2,1-6H3,(H,48,53)/b11-9-/t24-,25+,27+,28+,29-,32-,41+/m0/s1
• InChIKey: CLMTUJZCHZBFBD-PSLWAPHTSA-N
• XLogP: 6.99
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.96
LogP ≤ 5	6.99
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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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 147244887) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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)c(F)cc56)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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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 CLMTUJZCHZBFBD-PSLWAPHTSA-N. The full InChI is InChI=1S/C42H53F4N3O9S/c1-7-40(13-14-40)59(54,55)48-38(53)41-21-27(41)11-9-8-10-24(2)16-25(3)29(20-35(51)58-39(4,5)42(44,45)46)37(52)49-23-28(18-32(49)33(50)22-41)57-36-30-19-31(43)34(56-6)17-26(30)12-15-47-36/h9,11-12,15,17,19,24-25,27-29,32H,7-8,10,13-14,16,18,20-23H2,1-6H3,(H,48,53)/b11-9-/t24-,25+,27+,28+,29-,32-,41+/m0/s1.

What are the key properties of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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 851.96 g/mol, XLogP of 6.99, 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,11S,13R,14S,18R)-4-[(1-ethylcyclopropyl)sulfonylcarbamoyl]-18-(7-fluoro-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 147244887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).