1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea

C20H25N5O5S — CID 167303970

IUPAC1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESCCOC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(nc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H25N5O5S/c1-2-29-12-10-25-19(30-11-12)17(9-21-25)31(27,28)24-20(26)23-18-13-5-3-7-15(13)22-16-8-4-6-14(16)18/h9,12H,2-8,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyXBQFYCNNDXTVRS-UHFFFAOYSA-N
MW447.52 g/mol
LogP1.56
Rot. Bonds5

About 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea

1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (PubChem CID 167303970) has the molecular formula C20H25N5O5S and a molecular weight of 447.52 g/mol. Its IUPAC name is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea.

Molecular Properties

Compound Name1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
PubChem CID167303970
Molecular FormulaC20H25N5O5S
Molecular Weight447.52 g/mol
Exact Mass447.16
IUPAC Name1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESCCOC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(nc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H25N5O5S/c1-2-29-12-10-25-19(30-11-12)17(9-21-25)31(27,28)24-20(26)23-18-13-5-3-7-15(13)22-16-8-4-6-14(16)18/h9,12H,2-8,10-11H2,1H3,(H2,22,23,24,26)
InChIKeyXBQFYCNNDXTVRS-UHFFFAOYSA-N
XLogP1.56
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The IUPAC name of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (CID 167303970) is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea.
What is the SMILES notation for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The canonical SMILES for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is CCOC1COc2c(S(=O)(=O)NC(=O)Nc3c4c(nc5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The InChIKey is XBQFYCNNDXTVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S/c1-2-29-12-10-25-19(30-11-12)17(9-21-25)31(27,28)24-20(26)23-18-13-5-3-7-15(13)22-16-8-4-6-14(16)18/h9,12H,2-8,10-11H2,1H3,(H2,22,23,24,26).
What are the key properties of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea has a molecular weight of 447.52 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-ethoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is sourced from PubChem (CID 167303970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).