(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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

C45H55F3N4O9S2 — CID 147708219

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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 147708219) has the molecular formula C45H55F3N4O9S2 and a molecular weight of 917.08 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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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: 147708219
• Molecular Formula: C45H55F3N4O9S2
• Molecular Weight: 917.08 g/mol
• Exact Mass: 916.34
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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(-c4nccs4)c4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C45H55F3N4O9S2/c1-7-27-18-26(2)10-8-9-11-28-22-44(28,41(56)51-63(57,58)43(5)14-15-43)23-36(53)35-20-30(25-52(35)40(55)32(27)21-37(54)61-42(3,4)45(46,47)48)60-38-31-13-12-29(59-6)19-33(31)34(24-50-38)39-49-16-17-62-39/h9,11-13,16-17,19,24,26-28,30,32,35H,7-8,10,14-15,18,20-23,25H2,1-6H3,(H,51,56)/b11-9-/t26-,27-,28-,30-,32+,35+,44-/m1/s1
• InChIKey: GUESSZPJQMADQL-JJGMVQBASA-N
• XLogP: 7.97
• TPSA: 171.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.08
LogP ≤ 5	7.97
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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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 147708219) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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(-c4nccs4)c4cc(OC)ccc34)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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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 GUESSZPJQMADQL-JJGMVQBASA-N. The full InChI is InChI=1S/C45H55F3N4O9S2/c1-7-27-18-26(2)10-8-9-11-28-22-44(28,41(56)51-63(57,58)43(5)14-15-43)23-36(53)35-20-30(25-52(35)40(55)32(27)21-37(54)61-42(3,4)45(46,47)48)60-38-31-13-12-29(59-6)19-33(31)34(24-50-38)39-49-16-17-62-39/h9,11-13,16-17,19,24,26-28,30,32,35H,7-8,10,14-15,18,20-23,25H2,1-6H3,(H,51,56)/b11-9-/t26-,27-,28-,30-,32+,35+,44-/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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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 917.08 g/mol, XLogP of 7.97, 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-[6-methoxy-4-(1,3-thiazol-2-yl)isoquinolin-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 147708219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).