3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate

C41H54FN5O9S — CID 123935723

About 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate

3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate (PubChem CID 123935723) has the molecular formula C41H54FN5O9S and a molecular weight of 811.97 g/mol. Its IUPAC name is 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate.

Molecular Properties

• Compound Name: 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate
• PubChem CID: 123935723
• Molecular Formula: C41H54FN5O9S
• Molecular Weight: 811.97 g/mol
• Exact Mass: 811.36
• IUPAC Name: 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate
• SMILES: COc1ccc2nc(C)c3c(c2c1)C(F)CC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(NC(=O)OC(C)C(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C41H54FN5O9S/c1-23(2)25(4)55-38(51)44-31-13-11-9-7-8-10-12-26-19-41(26,37(50)46-57(52,53)39(5)16-17-39)45-35(48)32-21-40(22-47(32)36(31)49)20-29(42)33-28-18-27(54-6)14-15-30(28)43-24(3)34(33)56-40/h10,12,14-15,18,23,25-26,29,31-32H,7-9,11,13,16-17,19-22H2,1-6H3,(H,44,51)(H,45,48)(H,46,50)
• InChIKey: XXXJIDFPQCWWMW-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.97
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
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-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate?

The IUPAC name of 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate (CID 123935723) is 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate.

What is the SMILES notation for 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate?

The canonical SMILES for 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate is COc1ccc2nc(C)c3c(c2c1)C(F)CC1(CC2C(=O)NC4(C(=O)NS(=O)(=O)C5(C)CC5)CC4C=CCCCCCC(NC(=O)OC(C)C(C)C)C(=O)N2C1)O3.

What is the InChIKey of 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate?

The InChIKey is XXXJIDFPQCWWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54FN5O9S/c1-23(2)25(4)55-38(51)44-31-13-11-9-7-8-10-12-26-19-41(26,37(50)46-57(52,53)39(5)16-17-39)45-35(48)32-21-40(22-47(32)36(31)49)20-29(42)33-28-18-27(54-6)14-15-30(28)43-24(3)34(33)56-40/h10,12,14-15,18,23,25-26,29,31-32H,7-9,11,13,16-17,19-22H2,1-6H3,(H,44,51)(H,45,48)(H,46,50).

What are the key properties of 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate?

3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate has a molecular weight of 811.97 g/mol, XLogP of 5.22, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methylbutan-2-yl N-[1-fluoro-9-methoxy-5-methyl-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]carbamate is sourced from PubChem (CID 123935723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).