(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C46H60F4N4O10S — CID 147250652

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 147250652) has the molecular formula C46H60F4N4O10S and a molecular weight of 937.06 g/mol. Its IUPAC name is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 147250652
• Molecular Formula: C46H60F4N4O10S
• Molecular Weight: 937.06 g/mol
• Exact Mass: 936.40
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3ncc(N4CCOCC4)c4cc(OC)c(F)cc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C46H60F4N4O10S/c1-7-28-18-27(2)10-8-9-11-29-23-45(29,42(58)52-65(59,60)44(5)12-13-44)24-37(55)35-19-30(26-54(35)41(57)31(28)22-39(56)64-43(3,4)46(48,49)50)63-40-33-20-34(47)38(61-6)21-32(33)36(25-51-40)53-14-16-62-17-15-53/h9,11,20-21,25,27-31,35H,7-8,10,12-19,22-24,26H2,1-6H3,(H,52,58)/b11-9-/t27-,28-,29-,30-,31+,35+,45-/m1/s1
• InChIKey: CMPWXYJKWASPRG-ANMJBKBASA-N
• XLogP: 6.82
• TPSA: 170.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	937.06
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 147250652) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3ncc(N4CCOCC4)c4cc(OC)c(F)cc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F.

What is the InChIKey of (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is CMPWXYJKWASPRG-ANMJBKBASA-N. The full InChI is InChI=1S/C46H60F4N4O10S/c1-7-28-18-27(2)10-8-9-11-29-23-45(29,42(58)52-65(59,60)44(5)12-13-44)24-37(55)35-19-30(26-54(35)41(57)31(28)22-39(56)64-43(3,4)46(48,49)50)63-40-33-20-34(47)38(61-6)21-32(33)36(25-51-40)53-14-16-62-17-15-53/h9,11,20-21,25,27-31,35H,7-8,10,12-19,22-24,26H2,1-6H3,(H,52,58)/b11-9-/t27-,28-,29-,30-,31+,35+,45-/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)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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,11R,13R,14S,18R)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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 937.06 g/mol, XLogP of 6.82, 11 rotatable bonds, 1 hydrogen bond donors, and 12 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)-13-ethyl-18-(7-fluoro-6-methoxy-4-morpholin-4-ylisoquinolin-1-yl)oxy-11-methyl-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 147250652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).