1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H24FN5O4S — CID 146318041

IUPAC1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H24FN5O4S/c1-29-11-9-26-19(30-10-11)16(8-23-26)31(22,28)25-20(27)24-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H3,22,24,25,27,28)
InChIKeyFMTMOVHKBRWQSI-UHFFFAOYSA-N
MW449.51 g/mol
LogP2.34
Rot. Bonds3

About 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146318041) has the molecular formula C20H24FN5O4S and a molecular weight of 449.51 g/mol. Its IUPAC name is 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146318041
Molecular FormulaC20H24FN5O4S
Molecular Weight449.51 g/mol
Exact Mass449.15
IUPAC Name1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCOC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H24FN5O4S/c1-29-11-9-26-19(30-10-11)16(8-23-26)31(22,28)25-20(27)24-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H3,22,24,25,27,28)
InChIKeyFMTMOVHKBRWQSI-UHFFFAOYSA-N
XLogP2.34
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146318041) is 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is COC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is FMTMOVHKBRWQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O4S/c1-29-11-9-26-19(30-10-11)16(8-23-26)31(22,28)25-20(27)24-18-14-6-2-4-12(14)17(21)13-5-3-7-15(13)18/h8,11H,2-7,9-10H2,1H3,(H3,22,24,25,27,28).
What are the key properties of 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 449.51 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-(6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146318041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).