1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

C₃₉H₄₃FN₈O₉S₂ — CID 153260509

About 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea

1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (PubChem CID 153260509) has the molecular formula C₃₉H₄₃FN₈O₉S₂ and a molecular weight of 850.95 g/mol. Its IUPAC name is 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

Molecular Properties

• Compound Name: 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• PubChem CID: 153260509
• Molecular Formula: C₃₉H₄₃FN₈O₉S₂
• Molecular Weight: 850.95 g/mol
• Exact Mass: 850.26
• IUPAC Name: 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea
• SMILES: O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(OCc1c3c(c(NC(=O)NS(=O)(=O)c4cnn5c4OCC(F)C5)c4c1CCC4)CCC3)C2
• InChI: InChI=1S/C39H43FN8O9S2/c40-23-16-47-36(56-18-23)32(14-41-47)58(51,52)46-39(50)44-35-29-11-3-9-27(29)31(28-10-4-12-30(28)35)20-55-24-17-48-37(57-19-24)33(15-42-48)59(53,54)45-38(49)43-34-25-7-1-5-21(25)13-22-6-2-8-26(22)34/h13-15,23-24H,1-12,16-20H2,(H2,43,45,49)(H2,44,46,50)
• InChIKey: WVDHPBPVHGTXKF-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 213.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.95
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The IUPAC name of 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea (CID 153260509) is 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea.

What is the SMILES notation for 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The canonical SMILES for 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(OCc1c3c(c(NC(=O)NS(=O)(=O)c4cnn5c4OCC(F)C5)c4c1CCC4)CCC3)C2.

What is the InChIKey of 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

The InChIKey is WVDHPBPVHGTXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN8O9S2/c40-23-16-47-36(56-18-23)32(14-41-47)58(51,52)46-39(50)44-35-29-11-3-9-27(29)31(28-10-4-12-30(28)35)20-55-24-17-48-37(57-19-24)33(15-42-48)59(53,54)45-38(49)43-34-25-7-1-5-21(25)13-22-6-2-8-26(22)34/h13-15,23-24H,1-12,16-20H2,(H2,43,45,49)(H2,44,46,50).

What are the key properties of 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea?

1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea has a molecular weight of 850.95 g/mol, XLogP of 3.76, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-[8-[[3-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]oxymethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]urea is sourced from PubChem (CID 153260509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153260509 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.