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

C20H23N5O5S — CID 166572695

IUPAC1-(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
SMILESO=C(Nc1c2c(nc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC1(COC1)C2
InChIInChI=1S/C20H23N5O5S/c26-19(23-17-12-3-1-5-14(12)22-15-6-2-4-13(15)17)24-31(27,28)16-7-21-25-8-20(9-29-10-20)11-30-18(16)25/h7H,1-6,8-11H2,(H2,22,23,24,26)
InChIKeyBWPQFMCOWXXRTJ-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.17
Rot. Bonds3

About 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

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 (PubChem CID 166572695) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID166572695
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name1-(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
SMILESO=C(Nc1c2c(nc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC1(COC1)C2
InChIInChI=1S/C20H23N5O5S/c26-19(23-17-12-3-1-5-14(12)22-15-6-2-4-13(15)17)24-31(27,28)16-7-21-25-8-20(9-29-10-20)11-30-18(16)25/h7H,1-6,8-11H2,(H2,22,23,24,26)
InChIKeyBWPQFMCOWXXRTJ-UHFFFAOYSA-N
XLogP1.17
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.17
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-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-3-ylsulfonylurea with MolForge

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Related Compounds

1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 167303999
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
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-[8-[2-(dimethylamino)ethyl]-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]-3-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea
CID 147656971
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
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
6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazine-3-sulfonamide;1-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-ylsulfonyl)-3-(1,2,3,4-tetrahydroacridin-9-yl)urea;1,2,3,4-tetrahydroacridin-9-amine
CID 159529965
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-(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-(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)thiourea;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;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(methyl-methylidene-oxo-λ6-sulfanyl)urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,1'-cyclobutane]-3-ylsulfonylurea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-ylsulfonyl)urea
CID 159287166
CID 163486475
CID 163486475

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-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-3-ylsulfonylurea?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1c2c(nc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCC1(COC1)C2.
What is the InChIKey of 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?
The InChIKey is BWPQFMCOWXXRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c26-19(23-17-12-3-1-5-14(12)22-15-6-2-4-13(15)17)24-31(27,28)16-7-21-25-8-20(9-29-10-20)11-30-18(16)25/h7H,1-6,8-11H2,(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-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-3-ylsulfonylurea?
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 has a molecular weight of 445.50 g/mol, XLogP of 1.17, 3 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-spiro[5,7-dihydropyrazolo[5,1-b][1,3]oxazine-6,3'-oxetane]-3-ylsulfonylurea is sourced from PubChem (CID 166572695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).