1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

C20H23FN6O3S — CID 146617777

IUPAC1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC31CC1)CCC2)c1cnn2c1OCC(F)C2
InChIInChI=1S/C20H23FN6O3S/c21-11-9-27-18(30-10-11)15(8-23-27)31(22,29)26-19(28)25-16-12-2-1-3-14(12)24-17-13(16)4-5-20(17)6-7-20/h8,11H,1-7,9-10H2,(H3,22,24,25,26,28,29)
InChIKeyVANXODVPLBCOLQ-UHFFFAOYSA-N
MW446.51 g/mol
LogP2.41
Rot. Bonds2

About 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea

1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (PubChem CID 146617777) has the molecular formula C20H23FN6O3S and a molecular weight of 446.51 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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.

Molecular Properties

Compound Name1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
PubChem CID146617777
Molecular FormulaC20H23FN6O3S
Molecular Weight446.51 g/mol
Exact Mass446.15
IUPAC Name1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea
SMILESNS(=O)(=NC(=O)Nc1c2c(nc3c1CCC31CC1)CCC2)c1cnn2c1OCC(F)C2
InChIInChI=1S/C20H23FN6O3S/c21-11-9-27-18(30-10-11)15(8-23-27)31(22,29)26-19(28)25-16-12-2-1-3-14(12)24-17-13(16)4-5-20(17)6-7-20/h8,11H,1-7,9-10H2,(H3,22,24,25,26,28,29)
InChIKeyVANXODVPLBCOLQ-UHFFFAOYSA-N
XLogP2.41
TPSA124.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.41
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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea 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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea (CID 146617777) is 1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea.
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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is NS(=O)(=NC(=O)Nc1c2c(nc3c1CCC31CC1)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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
The InChIKey is VANXODVPLBCOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O3S/c21-11-9-27-18(30-10-11)15(8-23-27)31(22,29)26-19(28)25-16-12-2-1-3-14(12)24-17-13(16)4-5-20(17)6-7-20/h8,11H,1-7,9-10H2,(H3,22,24,25,26,28,29).
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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea?
1-[amino-(6-fluoro-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea has a molecular weight of 446.51 g/mol, XLogP of 2.41, 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-spiro[2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-triene-4,1'-cyclopropane]-8-ylurea is sourced from PubChem (CID 146617777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).