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

C45H56F3N5O9S — CID 161157044

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-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-(2-imidazol-1-yl-7-methoxyquinolin-4-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 161157044) has the molecular formula C45H56F3N5O9S and a molecular weight of 900.03 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-(2-imidazol-1-yl-7-methoxyquinolin-4-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-(2-imidazol-1-yl-7-methoxyquinolin-4-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: 161157044
• Molecular Formula: C45H56F3N5O9S
• Molecular Weight: 900.03 g/mol
• Exact Mass: 899.38
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-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](Oc3cc(-n4ccnc4)nc4cc(OC)ccc34)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C45H56F3N5O9S/c1-7-28-18-27(2)10-8-9-11-29-23-44(29,41(57)51-63(58,59)43(5)14-15-43)24-36(54)35-20-31(25-53(35)40(56)33(28)21-39(55)62-42(3,4)45(46,47)48)61-37-22-38(52-17-16-49-26-52)50-34-19-30(60-6)12-13-32(34)37/h9,11-13,16-17,19,22,26-29,31,33,35H,7-8,10,14-15,18,20-21,23-25H2,1-6H3,(H,51,57)/b11-9-/t27-,28-,29-,31-,33+,35+,44-/m1/s1
• InChIKey: UPKWERAYKAUPEX-KHWAAIAFSA-N
• XLogP: 7.03
• TPSA: 176.09 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	900.03
LogP ≤ 5	7.03
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-(2-imidazol-1-yl-7-methoxyquinolin-4-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-(2-imidazol-1-yl-7-methoxyquinolin-4-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 161157044) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(2-imidazol-1-yl-7-methoxyquinolin-4-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-(2-imidazol-1-yl-7-methoxyquinolin-4-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-(2-imidazol-1-yl-7-methoxyquinolin-4-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](Oc3cc(-n4ccnc4)nc4cc(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-(2-imidazol-1-yl-7-methoxyquinolin-4-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 UPKWERAYKAUPEX-KHWAAIAFSA-N. The full InChI is InChI=1S/C45H56F3N5O9S/c1-7-28-18-27(2)10-8-9-11-29-23-44(29,41(57)51-63(58,59)43(5)14-15-43)24-36(54)35-20-31(25-53(35)40(56)33(28)21-39(55)62-42(3,4)45(46,47)48)61-37-22-38(52-17-16-49-26-52)50-34-19-30(60-6)12-13-32(34)37/h9,11-13,16-17,19,22,26-29,31,33,35H,7-8,10,14-15,18,20-21,23-25H2,1-6H3,(H,51,57)/b11-9-/t27-,28-,29-,31-,33+,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-(2-imidazol-1-yl-7-methoxyquinolin-4-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-(2-imidazol-1-yl-7-methoxyquinolin-4-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 900.03 g/mol, XLogP of 7.03, 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-(2-imidazol-1-yl-7-methoxyquinolin-4-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 161157044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).