(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate

C41H46F5N5O8S — CID 123360668

About (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate

(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate (PubChem CID 123360668) has the molecular formula C41H46F5N5O8S and a molecular weight of 863.90 g/mol. Its IUPAC name is (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate.

Molecular Properties

• Compound Name: (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate
• PubChem CID: 123360668
• Molecular Formula: C41H46F5N5O8S
• Molecular Weight: 863.90 g/mol
• Exact Mass: 863.30
• IUPAC Name: (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate
• SMILES: Cc1nc2ccccc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)C#CC3C=CCCCCCC(NC(=O)OC(C)(C)C(F)(F)C(F)(F)F)C(=O)N2C1
• InChI: InChI=1S/C41H46F5N5O8S/c1-24-31-27(26-13-10-11-14-28(26)47-24)17-18-38(58-31)22-30-32(52)49-39(34(54)50-60(56,57)37(4)20-21-37)19-16-25(39)12-8-6-5-7-9-15-29(33(53)51(30)23-38)48-35(55)59-36(2,3)40(42,43)41(44,45)46/h8,10-14,25,29-30H,5-7,9,15,17-18,20-23H2,1-4H3,(H,48,55)(H,49,52)(H,50,54)
• InChIKey: ZSXHZUVJYBVSGQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.90
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate?

The IUPAC name of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate (CID 123360668) is (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate.

What is the SMILES notation for (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate?

The canonical SMILES for (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate is Cc1nc2ccccc2c2c1OC1(CC2)CC2C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)C#CC3C=CCCCCCC(NC(=O)OC(C)(C)C(F)(F)C(F)(F)F)C(=O)N2C1.

What is the InChIKey of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate?

The InChIKey is ZSXHZUVJYBVSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F5N5O8S/c1-24-31-27(26-13-10-11-14-28(26)47-24)17-18-38(58-31)22-30-32(52)49-39(34(54)50-60(56,57)37(4)20-21-37)19-16-25(39)12-8-6-5-7-9-15-29(33(53)51(30)23-38)48-35(55)59-36(2,3)40(42,43)41(44,45)46/h8,10-14,25,29-30H,5-7,9,15,17-18,20-23H2,1-4H3,(H,48,55)(H,49,52)(H,50,54).

What are the key properties of (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate?

(3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate has a molecular weight of 863.90 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3,4,4,4-pentafluoro-2-methylbutan-2-yl) N-[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-en-5-yne]-15'-yl]carbamate is sourced from PubChem (CID 123360668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).