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

C24H28FN7O4S — CID 177106444

IUPAC1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
SMILES[H]N=S(=O)(c1cnn2c1OCC(N1CC(OC)C1)C2)N(C#N)C(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C24H28FN7O4S/c1-35-15-10-30(11-15)14-9-31-23(36-12-14)20(8-28-31)37(27,34)32(13-26)24(33)29-22-18-6-2-4-16(18)21(25)17-5-3-7-19(17)22/h8,14-15,27H,2-7,9-12H2,1H3,(H,29,33)
InChIKeyQJLNBDGUWJGTRG-UHFFFAOYSA-N
MW529.60 g/mol
LogP2.43
Rot. Bonds5

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

1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea (PubChem CID 177106444) has the molecular formula C24H28FN7O4S and a molecular weight of 529.60 g/mol. Its IUPAC name is 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea.

Molecular Properties

Compound Name1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
PubChem CID177106444
Molecular FormulaC24H28FN7O4S
Molecular Weight529.60 g/mol
Exact Mass529.19
IUPAC Name1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea
SMILES[H]N=S(=O)(c1cnn2c1OCC(N1CC(OC)C1)C2)N(C#N)C(=O)Nc1c2c(c(F)c3c1CCC3)CCC2
InChIInChI=1S/C24H28FN7O4S/c1-35-15-10-30(11-15)14-9-31-23(36-12-14)20(8-28-31)37(27,34)32(13-26)24(33)29-22-18-6-2-4-16(18)21(25)17-5-3-7-19(17)22/h8,14-15,27H,2-7,9-12H2,1H3,(H,29,33)
InChIKeyQJLNBDGUWJGTRG-UHFFFAOYSA-N
XLogP2.43
TPSA136.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.60
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
The IUPAC name of 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea (CID 177106444) is 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea.
What is the SMILES notation for 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
The canonical SMILES for 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea is [H]N=S(=O)(c1cnn2c1OCC(N1CC(OC)C1)C2)N(C#N)C(=O)Nc1c2c(c(F)c3c1CCC3)CCC2.
What is the InChIKey of 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
The InChIKey is QJLNBDGUWJGTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN7O4S/c1-35-15-10-30(11-15)14-9-31-23(36-12-14)20(8-28-31)37(27,34)32(13-26)24(33)29-22-18-6-2-4-16(18)21(25)17-5-3-7-19(17)22/h8,14-15,27H,2-7,9-12H2,1H3,(H,29,33).
What are the key properties of 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea?
1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea has a molecular weight of 529.60 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]urea is sourced from PubChem (CID 177106444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).