butan-2-yl 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

C40H51F2N5O8S — CID 123784621

About butan-2-yl 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

butan-2-yl 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 123784621) has the molecular formula C40H51F2N5O8S and a molecular weight of 799.94 g/mol. Its IUPAC name is butan-2-yl 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: butan-2-yl 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: 123784621
• Molecular Formula: C40H51F2N5O8S
• Molecular Weight: 799.94 g/mol
• Exact Mass: 799.34
• IUPAC Name: butan-2-yl 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: CCC(C)OC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C)nc5cc(F)c(F)cc45)O3)CN2C1=O
• InChI: InChI=1S/C40H51F2N5O8S/c1-5-23(2)54-37(51)44-30-12-10-8-6-7-9-11-25-13-16-40(25,36(50)46-56(52,53)38(4)17-18-38)45-34(48)32-21-39(22-47(32)35(30)49)15-14-26-27-19-28(41)29(42)20-31(27)43-24(3)33(26)55-39/h9,11,19-20,23,25,30,32H,5-8,10,12-18,21-22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50)
• InChIKey: UCWLCDOKXKPISC-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.94
LogP ≤ 5	5.16
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 butan-2-yl 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 butan-2-yl 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 123784621) is butan-2-yl 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 butan-2-yl 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 butan-2-yl 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 CCC(C)OC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C)nc5cc(F)c(F)cc45)O3)CN2C1=O.

What is the InChIKey of butan-2-yl 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 UCWLCDOKXKPISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51F2N5O8S/c1-5-23(2)54-37(51)44-30-12-10-8-6-7-9-11-25-13-16-40(25,36(50)46-56(52,53)38(4)17-18-38)45-34(48)32-21-39(22-47(32)35(30)49)15-14-26-27-19-28(41)29(42)20-31(27)43-24(3)33(26)55-39/h9,11,19-20,23,25,30,32H,5-8,10,12-18,21-22H2,1-4H3,(H,44,51)(H,45,48)(H,46,50).

What are the key properties of butan-2-yl 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?

butan-2-yl 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 799.94 g/mol, XLogP of 5.16, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butan-2-yl 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 123784621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).