2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

C41H53F2N5O8S — CID 123498964

About 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate

2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (PubChem CID 123498964) has the molecular formula C41H53F2N5O8S and a molecular weight of 813.96 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• PubChem CID: 123498964
• Molecular Formula: C41H53F2N5O8S
• Molecular Weight: 813.96 g/mol
• Exact Mass: 813.36
• IUPAC Name: 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate
• SMILES: Cc1nc2cc(F)c(F)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CCC3C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N2C1
• InChI: InChI=1S/C41H53F2N5O8S/c1-24-33-26(27-19-28(42)29(43)20-31(27)44-24)14-15-40(56-33)21-32-34(49)46-41(36(51)47-57(53,54)39(5)17-18-39)16-13-25(41)11-9-7-6-8-10-12-30(35(50)48(32)22-40)45-37(52)55-23-38(2,3)4/h9,11,19-20,25,30,32H,6-8,10,12-18,21-23H2,1-5H3,(H,45,52)(H,46,49)(H,47,51)
• InChIKey: VPFAOEJTKTUFGH-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.96
LogP ≤ 5	5.41
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 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate (CID 123498964) is 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is Cc1nc2cc(F)c(F)cc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CCC3C=CCCCCCC(NC(=O)OCC(C)(C)C)C(=O)N2C1.

What is the InChIKey of 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

The InChIKey is VPFAOEJTKTUFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H53F2N5O8S/c1-24-33-26(27-19-28(42)29(43)20-31(27)44-24)14-15-40(56-33)21-32-34(49)46-41(36(51)47-57(53,54)39(5)17-18-39)16-13-25(41)11-9-7-6-8-10-12-30(35(50)48(32)22-40)45-37(52)55-23-38(2,3)4/h9,11,19-20,25,30,32H,6-8,10,12-18,21-23H2,1-5H3,(H,45,52)(H,46,49)(H,47,51).

What are the key properties of 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate?

2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate has a molecular weight of 813.96 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[8,9-difluoro-5-methyl-4'-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2',16'-dioxospiro[1,2-dihydropyrano[2,3-c]quinoline-3,19'-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene]-15'-yl]carbamate is sourced from PubChem (CID 123498964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).