1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea

C21H26FN5O4S — CID 146610681

IUPAC1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
SMILESCC(C)OC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CC5)CCC4)cnn2C1
InChIInChI=1S/C21H26FN5O4S/c1-11(2)31-12-9-27-20(30-10-12)17(8-24-27)32(23,29)26-21(28)25-19-15-5-3-4-13(15)18(22)14-6-7-16(14)19/h8,11-12H,3-7,9-10H2,1-2H3,(H3,23,25,26,28,29)
InChIKeyADSGNXOTXCMNME-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.73
Rot. Bonds4

About 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea

1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea (PubChem CID 146610681) has the molecular formula C21H26FN5O4S and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea.

Molecular Properties

Compound Name1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
PubChem CID146610681
Molecular FormulaC21H26FN5O4S
Molecular Weight463.54 g/mol
Exact Mass463.17
IUPAC Name1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea
SMILESCC(C)OC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CC5)CCC4)cnn2C1
InChIInChI=1S/C21H26FN5O4S/c1-11(2)31-12-9-27-20(30-10-12)17(8-24-27)32(23,29)26-21(28)25-19-15-5-3-4-13(15)18(22)14-6-7-16(14)19/h8,11-12H,3-7,9-10H2,1-2H3,(H3,23,25,26,28,29)
InChIKeyADSGNXOTXCMNME-UHFFFAOYSA-N
XLogP2.73
TPSA120.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The IUPAC name of 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea (CID 146610681) is 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea.
What is the SMILES notation for 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The canonical SMILES for 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea is CC(C)OC1COc2c(S(N)(=O)=NC(=O)Nc3c4c(c(F)c5c3CC5)CCC4)cnn2C1.
What is the InChIKey of 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
The InChIKey is ADSGNXOTXCMNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O4S/c1-11(2)31-12-9-27-20(30-10-12)17(8-24-27)32(23,29)26-21(28)25-19-15-5-3-4-13(15)18(22)14-6-7-16(14)19/h8,11-12H,3-7,9-10H2,1-2H3,(H3,23,25,26,28,29).
What are the key properties of 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea?
1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea has a molecular weight of 463.54 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-oxo-(6-propan-2-yloxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-λ6-sulfanylidene]-3-(7-fluoro-2-tricyclo[6.3.0.03,6]undeca-1(8),2,6-trienyl)urea is sourced from PubChem (CID 146610681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).