cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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

C39H47F2N5O8S — CID 139666976

About cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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

cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 139666976) has the molecular formula C39H47F2N5O8S and a molecular weight of 783.89 g/mol. Its IUPAC name is cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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: cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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: 139666976
• Molecular Formula: C39H47F2N5O8S
• Molecular Weight: 783.89 g/mol
• Exact Mass: 783.31
• IUPAC Name: cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCC3)C(=O)N2C1
• InChI: InChI=1S/C39H47F2N5O8S/c1-22-32-25(26-17-27(40)28(41)18-30(26)42-22)13-14-38(54-32)20-31-33(47)44-39(35(49)45-55(51,52)37(2)15-16-37)19-23(39)9-6-4-3-5-7-12-29(34(48)46(31)21-38)43-36(50)53-24-10-8-11-24/h6,9,17-18,23-24,29,31H,3-5,7-8,10-16,19-21H2,1-2H3,(H,43,50)(H,44,47)(H,45,49)/b9-6-/t23-,29+,31+,38-,39-/m1/s1
• InChIKey: CNEFRKUKICGTLE-BKRCGANDSA-N
• XLogP: 4.53
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	783.89
LogP ≤ 5	4.53
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 cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 139666976) is cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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)cc2c2c1O[C@]1(CC2)C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC3CCC3)C(=O)N2C1.

What is the InChIKey of cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 CNEFRKUKICGTLE-BKRCGANDSA-N. The full InChI is InChI=1S/C39H47F2N5O8S/c1-22-32-25(26-17-27(40)28(41)18-30(26)42-22)13-14-38(54-32)20-31-33(47)44-39(35(49)45-55(51,52)37(2)15-16-37)19-23(39)9-6-4-3-5-7-12-29(34(48)46(31)21-38)43-36(50)53-24-10-8-11-24/h6,9,17-18,23-24,29,31H,3-5,7-8,10-16,19-21H2,1-2H3,(H,43,50)(H,44,47)(H,45,49)/b9-6-/t23-,29+,31+,38-,39-/m1/s1.

What are the key properties of cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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?

cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 783.89 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclobutyl N-[(1'S,3R,4'R,6'S,7'Z,14'S)-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 139666976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).