tert-butyl N-[8,9-difluoro-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

C39H49F2N5O8S — CID 123966642

About tert-butyl N-[8,9-difluoro-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

tert-butyl N-[8,9-difluoro-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 123966642) has the molecular formula C39H49F2N5O8S and a molecular weight of 785.91 g/mol. Its IUPAC name is tert-butyl N-[8,9-difluoro-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: tert-butyl N-[8,9-difluoro-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: 123966642
• Molecular Formula: C39H49F2N5O8S
• Molecular Weight: 785.91 g/mol
• Exact Mass: 785.33
• IUPAC Name: tert-butyl N-[8,9-difluoro-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: Cc1nc2cc(F)c(F)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C39H49F2N5O8S/c1-22-31-24(25-17-26(40)27(41)18-29(25)42-22)13-14-38(53-31)20-30-32(47)44-39(34(49)45-55(51,52)37(5)15-16-37)19-23(39)11-9-7-6-8-10-12-28(33(48)46(30)21-38)43-35(50)54-36(2,3)4/h9,11,17-18,23,28,30H,6-8,10,12-16,19-21H2,1-5H3,(H,43,50)(H,44,47)(H,45,49)
• InChIKey: DFPCKJANDOWLSZ-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	785.91
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[8,9-difluoro-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 tert-butyl N-[8,9-difluoro-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 123966642) is tert-butyl N-[8,9-difluoro-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 tert-butyl N-[8,9-difluoro-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 tert-butyl N-[8,9-difluoro-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 Cc1nc2cc(F)c(F)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N2C1.

What is the InChIKey of tert-butyl N-[8,9-difluoro-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 DFPCKJANDOWLSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H49F2N5O8S/c1-22-31-24(25-17-26(40)27(41)18-29(25)42-22)13-14-38(53-31)20-30-32(47)44-39(34(49)45-55(51,52)37(5)15-16-37)19-23(39)11-9-7-6-8-10-12-28(33(48)46(30)21-38)43-35(50)54-36(2,3)4/h9,11,17-18,23,28,30H,6-8,10,12-16,19-21H2,1-5H3,(H,43,50)(H,44,47)(H,45,49).

What are the key properties of tert-butyl N-[8,9-difluoro-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?

tert-butyl N-[8,9-difluoro-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 785.91 g/mol, XLogP of 4.77, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[8,9-difluoro-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 123966642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).