3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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

C43H54F4N4O9S — CID 160540448

About 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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

3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 160540448) has the molecular formula C43H54F4N4O9S and a molecular weight of 878.98 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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: 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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: 160540448
• Molecular Formula: C43H54F4N4O9S
• Molecular Weight: 878.98 g/mol
• Exact Mass: 878.35
• IUPAC Name: 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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)[C@H](F)C[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)OC(C)C(C)(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C43H54F4N4O9S/c1-24(39(2,3)4)59-32(52)18-25-12-10-8-7-9-11-13-26-20-42(26,38(55)50-61(56,57)40(5)16-17-40)49-36(53)31-22-41(23-51(31)37(25)54)21-29(44)33-28-19-27(58-6)14-15-30(28)48-35(34(33)60-41)43(45,46)47/h11,13-15,19,24-26,29,31H,7-10,12,16-18,20-23H2,1-6H3,(H,49,53)(H,50,55)/b13-11-/t24?,25-,26-,29-,31+,41-,42-/m1/s1
• InChIKey: ZCIIYGITPDVFAM-DCBOOATRSA-N
• XLogP: 6.77
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.98
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 160540448) is 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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)[C@H](F)C[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)OC(C)C(C)(C)C)C(=O)N2C1)O3.

What is the InChIKey of 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 ZCIIYGITPDVFAM-DCBOOATRSA-N. The full InChI is InChI=1S/C43H54F4N4O9S/c1-24(39(2,3)4)59-32(52)18-25-12-10-8-7-9-11-13-26-20-42(26,38(55)50-61(56,57)40(5)16-17-40)49-36(53)31-22-41(23-51(31)37(25)54)21-29(44)33-28-19-27(58-6)14-15-30(28)48-35(34(33)60-41)43(45,46)47/h11,13-15,19,24-26,29,31H,7-10,12,16-18,20-23H2,1-6H3,(H,49,53)(H,50,55)/b13-11-/t24?,25-,26-,29-,31+,41-,42-/m1/s1.

What are the key properties of 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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?

3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 878.98 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethylbutan-2-yl 2-[(1R,1'S,3S,4'R,6'S,7'Z,14'R)-1-fluoro-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 160540448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).