[(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]-propan-2-ylcarbamic acid

C38H47F2N5O8S — CID 135340736

About [(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]-propan-2-ylcarbamic acid

[(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]-propan-2-ylcarbamic acid (PubChem CID 135340736) has the molecular formula C38H47F2N5O8S and a molecular weight of 771.88 g/mol. Its IUPAC name is [(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]-propan-2-ylcarbamic acid.

Molecular Properties

• Compound Name: [(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]-propan-2-ylcarbamic acid
• PubChem CID: 135340736
• Molecular Formula: C38H47F2N5O8S
• Molecular Weight: 771.88 g/mol
• Exact Mass: 771.31
• IUPAC Name: [(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]-propan-2-ylcarbamic acid
• 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](N(C(=O)O)C(C)C)C(=O)N2C1
• InChI: InChI=1S/C38H47F2N5O8S/c1-21(2)45(35(49)50)29-11-9-7-5-6-8-10-23-18-38(23,34(48)43-54(51,52)36(4)14-15-36)42-32(46)30-19-37(20-44(30)33(29)47)13-12-24-25-16-26(39)27(40)17-28(25)41-22(3)31(24)53-37/h8,10,16-17,21,23,29-30H,5-7,9,11-15,18-20H2,1-4H3,(H,42,46)(H,43,48)(H,49,50)/b10-8-/t23-,29+,30+,37-,38-/m1/s1
• InChIKey: OTBRAGYRIUIAJM-GLNKCNIKSA-N
• XLogP: 4.64
• TPSA: 175.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	771.88
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(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]-propan-2-ylcarbamic acid?

The IUPAC name of [(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]-propan-2-ylcarbamic acid (CID 135340736) is [(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]-propan-2-ylcarbamic acid.

What is the SMILES notation for [(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]-propan-2-ylcarbamic acid?

The canonical SMILES for [(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]-propan-2-ylcarbamic acid 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](N(C(=O)O)C(C)C)C(=O)N2C1.

What is the InChIKey of [(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]-propan-2-ylcarbamic acid?

The InChIKey is OTBRAGYRIUIAJM-GLNKCNIKSA-N. The full InChI is InChI=1S/C38H47F2N5O8S/c1-21(2)45(35(49)50)29-11-9-7-5-6-8-10-23-18-38(23,34(48)43-54(51,52)36(4)14-15-36)42-32(46)30-19-37(20-44(30)33(29)47)13-12-24-25-16-26(39)27(40)17-28(25)41-22(3)31(24)53-37/h8,10,16-17,21,23,29-30H,5-7,9,11-15,18-20H2,1-4H3,(H,42,46)(H,43,48)(H,49,50)/b10-8-/t23-,29+,30+,37-,38-/m1/s1.

What are the key properties of [(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]-propan-2-ylcarbamic acid?

[(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]-propan-2-ylcarbamic acid has a molecular weight of 771.88 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(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]-propan-2-ylcarbamic acid is sourced from PubChem (CID 135340736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).