[3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid

C21H24FN5O6S — CID 135241379

IUPAC[3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H24FN5O6S/c1-26(21(29)30)11-9-27-19(33-10-11)16(8-23-27)34(31,32)25-20(28)24-18-14-6-2-4-12(14)17(22)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H,29,30)(H2,24,25,28)
InChIKeyBZBZXEZAOKNJEA-UHFFFAOYSA-N
MW493.52 g/mol
LogP1.88
Rot. Bonds4

About [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid

[3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid (PubChem CID 135241379) has the molecular formula C21H24FN5O6S and a molecular weight of 493.52 g/mol. Its IUPAC name is [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
PubChem CID135241379
Molecular FormulaC21H24FN5O6S
Molecular Weight493.52 g/mol
Exact Mass493.14
IUPAC Name[3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid
SMILESCN(C(=O)O)C1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H24FN5O6S/c1-26(21(29)30)11-9-27-19(33-10-11)16(8-23-27)34(31,32)25-20(28)24-18-14-6-2-4-12(14)17(22)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H,29,30)(H2,24,25,28)
InChIKeyBZBZXEZAOKNJEA-UHFFFAOYSA-N
XLogP1.88
TPSA142.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The IUPAC name of [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid (CID 135241379) is [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid.
What is the SMILES notation for [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The canonical SMILES for [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid is CN(C(=O)O)C1COc2c(S(=O)(=O)NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
The InChIKey is BZBZXEZAOKNJEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O6S/c1-26(21(29)30)11-9-27-19(33-10-11)16(8-23-27)34(31,32)25-20(28)24-18-14-6-2-4-12(14)17(22)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H,29,30)(H2,24,25,28).
What are the key properties of [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid?
[3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid has a molecular weight of 493.52 g/mol, XLogP of 1.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-6-yl]-methylcarbamic acid is sourced from PubChem (CID 135241379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).