2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

C42H55F2N5O9S — CID 147107269

About 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate

2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (PubChem CID 147107269) has the molecular formula C42H55F2N5O9S and a molecular weight of 843.99 g/mol. Its IUPAC name is 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• PubChem CID: 147107269
• Molecular Formula: C42H55F2N5O9S
• Molecular Weight: 843.99 g/mol
• Exact Mass: 843.37
• IUPAC Name: 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate
• SMILES: COc1ccc2nc(C(C)C)c3c(c2c1)C(F)(F)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C\CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N2C1)O3
• InChI: InChI=1S/C42H55F2N5O9S/c1-24(2)21-57-38(53)46-30-13-11-9-7-8-10-12-26-19-41(26,37(52)48-59(54,55)39(5)16-17-39)47-35(50)31-20-40(23-49(31)36(30)51)22-42(43,44)32-28-18-27(56-6)14-15-29(28)45-33(25(3)4)34(32)58-40/h10,12,14-15,18,24-26,30-31H,7-9,11,13,16-17,19-23H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t26?,30-,31-,40-,41+/m0/s1
• InChIKey: BLUSQXIIGMBBRQ-YLWICVJWSA-N
• XLogP: 5.73
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.99
LogP ≤ 5	5.73
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 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate (CID 147107269) is 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[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 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate is COc1ccc2nc(C(C)C)c3c(c2c1)C(F)(F)C[C@]1(C[C@H]2C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)CC4/C=C\CCCCC[C@H](NC(=O)OCC(C)C)C(=O)N2C1)O3.

What is the InChIKey of 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

The InChIKey is BLUSQXIIGMBBRQ-YLWICVJWSA-N. The full InChI is InChI=1S/C42H55F2N5O9S/c1-24(2)21-57-38(53)46-30-13-11-9-7-8-10-12-26-19-41(26,37(52)48-59(54,55)39(5)16-17-39)47-35(50)31-20-40(23-49(31)36(30)51)22-42(43,44)32-28-18-27(56-6)14-15-29(28)45-33(25(3)4)34(32)58-40/h10,12,14-15,18,24-26,30-31H,7-9,11,13,16-17,19-23H2,1-6H3,(H,46,53)(H,47,50)(H,48,52)/b12-10-/t26?,30-,31-,40-,41+/m0/s1.

What are the key properties of 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[2,3-c]quinoline-3,18'-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene]-14'-yl]carbamate?

2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[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 843.99 g/mol, XLogP of 5.73, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1'S,3S,4'R,7'Z,14'S)-1,1-difluoro-9-methoxy-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',15'-dioxo-5-propan-2-ylspiro[2H-pyrano[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 147107269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).