oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

C41H49F3N4O10S — CID 147219432

About oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate

oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (PubChem CID 147219432) has the molecular formula C41H49F3N4O10S and a molecular weight of 846.92 g/mol. Its IUPAC name is oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

Molecular Properties

• Compound Name: oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• PubChem CID: 147219432
• Molecular Formula: C41H49F3N4O10S
• Molecular Weight: 846.92 g/mol
• Exact Mass: 846.31
• IUPAC Name: oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate
• SMILES: COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4CCOC4)C(=O)N2C1)O3
• InChI: InChI=1S/C41H49F3N4O10S/c1-38(15-16-38)59(53,54)47-37(52)40-20-25(40)9-7-5-3-4-6-8-24(18-32(49)57-27-13-17-56-22-27)36(51)48-23-39(21-31(48)35(50)46-40)14-12-28-29-19-26(55-2)10-11-30(29)45-34(33(28)58-39)41(42,43)44/h7,9-11,19,24-25,27,31H,3-6,8,12-18,20-23H2,1-2H3,(H,46,50)(H,47,52)/b9-7-/t24-,25-,27?,31+,39-,40-/m1/s1
• InChIKey: CGTRSVCXKLUKHA-WIOSQBCOSA-N
• XLogP: 4.66
• TPSA: 179.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.92
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The IUPAC name of oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 147219432) is oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate.

What is the SMILES notation for oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The canonical SMILES for oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is COc1ccc2nc(C(F)(F)F)c3c(c2c1)CC[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CCCCC[C@H](CC(=O)OC4CCOC4)C(=O)N2C1)O3.

What is the InChIKey of oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

The InChIKey is CGTRSVCXKLUKHA-WIOSQBCOSA-N. The full InChI is InChI=1S/C41H49F3N4O10S/c1-38(15-16-38)59(53,54)47-37(52)40-20-25(40)9-7-5-3-4-6-8-24(18-32(49)57-27-13-17-56-22-27)36(51)48-23-39(21-31(48)35(50)46-40)14-12-28-29-19-26(55-2)10-11-30(29)45-34(33(28)58-39)41(42,43)44/h7,9-11,19,24-25,27,31H,3-6,8,12-18,20-23H2,1-2H3,(H,46,50)(H,47,52)/b9-7-/t24-,25-,27?,31+,39-,40-/m1/s1.

What are the key properties of oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate?

oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate has a molecular weight of 846.92 g/mol, XLogP of 4.66, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for oxolan-3-yl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-(trifluoromethyl)spiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate is sourced from PubChem (CID 147219432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).