1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

C21H26FN7O3S — CID 146618502

IUPAC1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(F)C1)C2
InChIInChI=1S/C21H26FN7O3S/c22-12-8-28(9-12)13-10-29-20(32-11-13)18(7-24-29)33(23,31)27-21(30)26-19-14-3-1-5-16(14)25-17-6-2-4-15(17)19/h7,12-13H,1-6,8-11H2,(H3,23,25,26,27,30,31)
InChIKeyPCCGXDBMGLPTOQ-UHFFFAOYSA-N
MW475.55 g/mol
LogP1.60
Rot. Bonds3

About 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (PubChem CID 146618502) has the molecular formula C21H26FN7O3S and a molecular weight of 475.55 g/mol. Its IUPAC name is 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
PubChem CID146618502
Molecular FormulaC21H26FN7O3S
Molecular Weight475.55 g/mol
Exact Mass475.18
IUPAC Name1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(F)C1)C2
InChIInChI=1S/C21H26FN7O3S/c22-12-8-28(9-12)13-10-29-20(32-11-13)18(7-24-29)33(23,31)27-21(30)26-19-14-3-1-5-16(14)25-17-6-2-4-15(17)19/h7,12-13H,1-6,8-11H2,(H3,23,25,26,27,30,31)
InChIKeyPCCGXDBMGLPTOQ-UHFFFAOYSA-N
XLogP1.60
TPSA127.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The IUPAC name of 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (CID 146618502) is 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The canonical SMILES for 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is NS(=O)(=NC(=O)Nc1c2c(nc3c1CCC3)CCC2)c1cnn2c1OCC(N1CC(F)C1)C2.
What is the InChIKey of 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The InChIKey is PCCGXDBMGLPTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN7O3S/c22-12-8-28(9-12)13-10-29-20(32-11-13)18(7-24-29)33(23,31)27-21(30)26-19-14-3-1-5-16(14)25-17-6-2-4-15(17)19/h7,12-13H,1-6,8-11H2,(H3,23,25,26,27,30,31).
What are the key properties of 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea has a molecular weight of 475.55 g/mol, XLogP of 1.60, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[6-(3-fluoroazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is sourced from PubChem (CID 146618502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).