cyclopentyl N-[(1'S,3R,4'R,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

C40H49F2N5O8S — CID 148765848

About cyclopentyl N-[(1'S,3R,4'R,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

cyclopentyl N-[(1'S,3R,4'R,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 148765848) has the molecular formula C40H49F2N5O8S and a molecular weight of 797.92 g/mol. Its IUPAC name is cyclopentyl N-[(1'S,3R,4'R,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: cyclopentyl N-[(1'S,3R,4'R,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: 148765848
• Molecular Formula: C40H49F2N5O8S
• Molecular Weight: 797.92 g/mol
• Exact Mass: 797.33
• IUPAC Name: cyclopentyl N-[(1'S,3R,4'R,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)CC3/C=C\CCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1
• InChI: InChI=1S/C40H49F2N5O8S/c1-23-33-26(27-18-28(41)29(42)19-31(27)43-23)14-15-39(55-33)21-32-34(48)45-40(36(50)46-56(52,53)38(2)16-17-38)20-24(40)10-6-4-3-5-7-13-30(35(49)47(32)22-39)44-37(51)54-25-11-8-9-12-25/h6,10,18-19,24-25,30,32H,3-5,7-9,11-17,20-22H2,1-2H3,(H,44,51)(H,45,48)(H,46,50)/b10-6-/t24?,30-,32-,39+,40+/m0/s1
• InChIKey: OHLLATHJTAAQOD-KOJMNCBMSA-N
• XLogP: 4.92
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	797.92
LogP ≤ 5	4.92
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 cyclopentyl N-[(1'S,3R,4'R,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 cyclopentyl N-[(1'S,3R,4'R,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 148765848) is cyclopentyl N-[(1'S,3R,4'R,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 cyclopentyl N-[(1'S,3R,4'R,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 cyclopentyl N-[(1'S,3R,4'R,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)CC3/C=C\CCCCC[C@H](NC(=O)OC3CCCC3)C(=O)N2C1.

What is the InChIKey of cyclopentyl N-[(1'S,3R,4'R,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 OHLLATHJTAAQOD-KOJMNCBMSA-N. The full InChI is InChI=1S/C40H49F2N5O8S/c1-23-33-26(27-18-28(41)29(42)19-31(27)43-23)14-15-39(55-33)21-32-34(48)45-40(36(50)46-56(52,53)38(2)16-17-38)20-24(40)10-6-4-3-5-7-13-30(35(49)47(32)22-39)44-37(51)54-25-11-8-9-12-25/h6,10,18-19,24-25,30,32H,3-5,7-9,11-17,20-22H2,1-2H3,(H,44,51)(H,45,48)(H,46,50)/b10-6-/t24?,30-,32-,39+,40+/m0/s1.

What are the key properties of cyclopentyl N-[(1'S,3R,4'R,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?

cyclopentyl N-[(1'S,3R,4'R,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 797.92 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1'S,3R,4'R,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 148765848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).