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

C41H50F2N4O9S — CID 157473845

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

cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 157473845) has the molecular formula C41H50F2N4O9S and a molecular weight of 812.93 g/mol. Its IUPAC name is cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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: cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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: 157473845
• Molecular Formula: C41H50F2N4O9S
• Molecular Weight: 812.93 g/mol
• Exact Mass: 812.33
• IUPAC Name: cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)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)OC4CCC4)C(=O)N2C1)O3
• InChI: InChI=1S/C41H50F2N4O9S/c1-39(17-18-39)57(52,53)46-38(51)41-21-25(41)10-7-5-3-4-6-9-24(19-32(48)55-26-11-8-12-26)37(50)47-23-40(22-31(47)36(49)45-41)16-15-28-29-20-27(54-2)13-14-30(29)44-33(35(42)43)34(28)56-40/h7,10,13-14,20,24-26,31,35H,3-6,8-9,11-12,15-19,21-23H2,1-2H3,(H,45,49)(H,46,51)/b10-7-/t24-,25-,31+,40-,41-/m1/s1
• InChIKey: BVISGQMMORFMOH-WIJKYUJFSA-N
• XLogP: 5.34
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.93
LogP ≤ 5	5.34
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 cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]acetate (CID 157473845) is cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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)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)OC4CCC4)C(=O)N2C1)O3.

What is the InChIKey of cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 BVISGQMMORFMOH-WIJKYUJFSA-N. The full InChI is InChI=1S/C41H50F2N4O9S/c1-39(17-18-39)57(52,53)46-38(51)41-21-25(41)10-7-5-3-4-6-9-24(19-32(48)55-26-11-8-12-26)37(50)47-23-40(22-31(47)36(49)45-41)16-15-28-29-20-27(54-2)13-14-30(29)44-33(35(42)43)34(28)56-40/h7,10,13-14,20,24-26,31,35H,3-6,8-9,11-12,15-19,21-23H2,1-2H3,(H,45,49)(H,46,51)/b10-7-/t24-,25-,31+,40-,41-/m1/s1.

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

cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 812.93 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl 2-[(1'S,3R,4'R,6'S,7'Z,14'R)-5-(difluoromethyl)-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxospiro[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 157473845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).