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

IUPAC1-[(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
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(OCc1c3c(c(NC(=O)NS(=O)(=O)c4cnn5c4OCC(F)C5)c4c1CCC4)CCC3)C2
InChIInChI=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)
InChIKeyWVDHPBPVHGTXKF-UHFFFAOYSA-N
MW850.95 g/mol
LogP3.76
Rot. Bonds9

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 Name1-[(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 CID153260509
Molecular FormulaC39H43FN8O9S2
Molecular Weight850.95 g/mol
Exact Mass850.26
IUPAC Name1-[(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
SMILESO=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(OCc1c3c(c(NC(=O)NS(=O)(=O)c4cnn5c4OCC(F)C5)c4c1CCC4)CCC3)C2
InChIInChI=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)
InChIKeyWVDHPBPVHGTXKF-UHFFFAOYSA-N
XLogP3.76
TPSA213.87 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.95
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).