1-[amino-(6-fluoro-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

C18H21FN6O3S — CID 146617749

IUPAC1-[amino-(6-fluoro-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(F)C2
InChIInChI=1S/C18H21FN6O3S/c19-10-8-25-17(28-9-10)15(7-21-25)29(20,27)24-18(26)23-16-11-3-1-5-13(11)22-14-6-2-4-12(14)16/h7,10H,1-6,8-9H2,(H3,20,22,23,24,26,27)
InChIKeyJSTIQSOUKBTBLH-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.92
Rot. Bonds2

About 1-[amino-(6-fluoro-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-fluoro-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 146617749) has the molecular formula C18H21FN6O3S and a molecular weight of 420.47 g/mol. Its IUPAC name is 1-[amino-(6-fluoro-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-fluoro-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 CID146617749
Molecular FormulaC18H21FN6O3S
Molecular Weight420.47 g/mol
Exact Mass420.14
IUPAC Name1-[amino-(6-fluoro-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(F)C2
InChIInChI=1S/C18H21FN6O3S/c19-10-8-25-17(28-9-10)15(7-21-25)29(20,27)24-18(26)23-16-11-3-1-5-13(11)22-14-6-2-4-12(14)16/h7,10H,1-6,8-9H2,(H3,20,22,23,24,26,27)
InChIKeyJSTIQSOUKBTBLH-UHFFFAOYSA-N
XLogP1.92
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[amino-(6-fluoro-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-fluoro-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-fluoro-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 146617749) is 1-[amino-(6-fluoro-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-fluoro-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-fluoro-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(F)C2.
What is the InChIKey of 1-[amino-(6-fluoro-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 JSTIQSOUKBTBLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN6O3S/c19-10-8-25-17(28-9-10)15(7-21-25)29(20,27)24-18(26)23-16-11-3-1-5-13(11)22-14-6-2-4-12(14)16/h7,10H,1-6,8-9H2,(H3,20,22,23,24,26,27).
What are the key properties of 1-[amino-(6-fluoro-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-fluoro-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 420.47 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-fluoro-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 146617749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).