2-methylpropyl N-[5-cyclopropyl-9-fluoro-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

C42H54FN5O8S — CID 123427343

About 2-methylpropyl N-[5-cyclopropyl-9-fluoro-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-methylpropyl N-[5-cyclopropyl-9-fluoro-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 123427343) has the molecular formula C42H54FN5O8S and a molecular weight of 807.99 g/mol. Its IUPAC name is 2-methylpropyl N-[5-cyclopropyl-9-fluoro-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-methylpropyl N-[5-cyclopropyl-9-fluoro-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: 123427343
• Molecular Formula: C42H54FN5O8S
• Molecular Weight: 807.99 g/mol
• Exact Mass: 807.37
• IUPAC Name: 2-methylpropyl N-[5-cyclopropyl-9-fluoro-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: CC(C)COC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C5CC5)nc5ccc(F)cc45)O3)CN2C1=O
• InChI: InChI=1S/C42H54FN5O8S/c1-25(2)23-55-39(52)45-32-10-8-6-4-5-7-9-27-15-18-42(27,38(51)47-57(53,54)40(3)19-20-40)46-36(49)33-22-41(24-48(33)37(32)50)17-16-29-30-21-28(43)13-14-31(30)44-34(26-11-12-26)35(29)56-41/h7,9,13-14,21,25-27,32-33H,4-6,8,10-12,15-20,22-24H2,1-3H3,(H,45,52)(H,46,49)(H,47,51)
• InChIKey: MURDJDVYAFPBLL-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 173.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.99
LogP ≤ 5	5.45
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-methylpropyl N-[5-cyclopropyl-9-fluoro-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-methylpropyl N-[5-cyclopropyl-9-fluoro-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 123427343) is 2-methylpropyl N-[5-cyclopropyl-9-fluoro-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-methylpropyl N-[5-cyclopropyl-9-fluoro-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-methylpropyl N-[5-cyclopropyl-9-fluoro-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 CC(C)COC(=O)NC1CCCCCC=CC2CCC2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)C2CC3(CCc4c(c(C5CC5)nc5ccc(F)cc45)O3)CN2C1=O.

What is the InChIKey of 2-methylpropyl N-[5-cyclopropyl-9-fluoro-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 MURDJDVYAFPBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54FN5O8S/c1-25(2)23-55-39(52)45-32-10-8-6-4-5-7-9-27-15-18-42(27,38(51)47-57(53,54)40(3)19-20-40)46-36(49)33-22-41(24-48(33)37(32)50)17-16-29-30-21-28(43)13-14-31(30)44-34(26-11-12-26)35(29)56-41/h7,9,13-14,21,25-27,32-33H,4-6,8,10-12,15-20,22-24H2,1-3H3,(H,45,52)(H,46,49)(H,47,51).

What are the key properties of 2-methylpropyl N-[5-cyclopropyl-9-fluoro-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-methylpropyl N-[5-cyclopropyl-9-fluoro-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 807.99 g/mol, XLogP of 5.45, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[5-cyclopropyl-9-fluoro-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 123427343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).