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

C22H28N6O4S — CID 167303899

IUPAC1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESO=C(Nc1c2c(nc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(N1CCCC1)C2
InChIInChI=1S/C22H28N6O4S/c29-22(25-20-15-5-3-7-17(15)24-18-8-4-6-16(18)20)26-33(30,31)19-11-23-28-12-14(13-32-21(19)28)27-9-1-2-10-27/h11,14H,1-10,12-13H2,(H2,24,25,26,29)
InChIKeyBYTNTDDFHJICSA-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.62
Rot. Bonds4

About 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (PubChem CID 167303899) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
PubChem CID167303899
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Name1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
SMILESO=C(Nc1c2c(nc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(N1CCCC1)C2
InChIInChI=1S/C22H28N6O4S/c29-22(25-20-15-5-3-7-17(15)24-18-8-4-6-16(18)20)26-33(30,31)19-11-23-28-12-14(13-32-21(19)28)27-9-1-2-10-27/h11,14H,1-10,12-13H2,(H2,24,25,26,29)
InChIKeyBYTNTDDFHJICSA-UHFFFAOYSA-N
XLogP1.62
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.62
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-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea with MolForge

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Launch Full Analysis

Related Compounds

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
1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-3-ylsulfonylurea
CID 166572695
1-[[6-(aminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 166572700
1-[[6-(3-methoxyazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 167303965
1-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 146225622
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[[6-(ethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 167303924
1-[amino-[6-(azetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]-oxo-λ6-sulfanylidene]-3-(4-methyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)urea
CID 146618515
6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide
CID 135241976
1-[[6-(3-aminoazetidin-1-yl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 157130927
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[[(6R)-6-(methylaminomethyl)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 170014232
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135240787
1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 135241463

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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea (CID 167303899) is 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-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-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is O=C(Nc1c2c(nc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC(N1CCCC1)C2.
What is the InChIKey of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea?
The InChIKey is BYTNTDDFHJICSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c29-22(25-20-15-5-3-7-17(15)24-18-8-4-6-16(18)20)26-33(30,31)19-11-23-28-12-14(13-32-21(19)28)27-9-1-2-10-27/h11,14H,1-10,12-13H2,(H2,24,25,26,29).
What are the key properties of 1-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)-3-[(6-pyrrolidin-1-yl-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-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea has a molecular weight of 472.57 g/mol, XLogP of 1.62, 4 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-pyrrolidin-1-yl-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea is sourced from PubChem (CID 167303899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).