(1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H54F4N4O10S — CID 157315350

About (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 157315350) has the molecular formula C42H54F4N4O10S and a molecular weight of 882.97 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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 157315350
• Molecular Formula: C42H54F4N4O10S
• Molecular Weight: 882.97 g/mol
• Exact Mass: 882.35
• IUPAC Name: (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C)CN2C(=O)[C@H]1CC(=O)OC(C)(C)C(F)(F)F
• InChI: InChI=1S/C42H54F4N4O10S/c1-24-9-7-8-10-27-19-41(27,38(54)49-61(55,56)40(23-43)13-14-40)20-34(51)33-17-29(59-36-25(2)47-31-12-11-28(58-6)16-32(31)48-36)21-50(33)37(53)30(26(15-24)22-57-5)18-35(52)60-39(3,4)42(44,45)46/h8,10-12,16,24,26-27,29-30,33H,7,9,13-15,17-23H2,1-6H3,(H,49,54)/b10-8-/t24-,26+,27-,29-,30+,33+,41-/m1/s1
• InChIKey: FRGVNTGRMGUGCS-MUMFDZIGSA-N
• XLogP: 5.74
• TPSA: 180.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	882.97
LogP ≤ 5	5.74
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)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 157315350) is (1,1,1-trifluoro-2-methylpropan-2-yl) 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(CF)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4cc(OC)ccc4nc3C)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)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is FRGVNTGRMGUGCS-MUMFDZIGSA-N. The full InChI is InChI=1S/C42H54F4N4O10S/c1-24-9-7-8-10-27-19-41(27,38(54)49-61(55,56)40(23-43)13-14-40)20-34(51)33-17-29(59-36-25(2)47-31-12-11-28(58-6)16-32(31)48-36)21-50(33)37(53)30(26(15-24)22-57-5)18-35(52)60-39(3,4)42(44,45)46/h8,10-12,16,24,26-27,29-30,33H,7,9,13-15,17-23H2,1-6H3,(H,49,54)/b10-8-/t24-,26+,27-,29-,30+,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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-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-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 882.97 g/mol, XLogP of 5.74, 12 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)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-13-(methoxymethyl)-18-(7-methoxy-3-methylquinoxalin-2-yl)oxy-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 157315350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).