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

C20H25N5O4S — CID 167303999

IUPAC1-(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
SMILESCC1(C)COc2c(S(=O)(=O)NC(=O)Nc3nc4c(c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H25N5O4S/c1-20(2)10-25-18(29-11-20)16(9-21-25)30(27,28)24-19(26)23-17-14-7-3-5-12(14)13-6-4-8-15(13)22-17/h9H,3-8,10-11H2,1-2H3,(H2,22,23,24,26)
InChIKeyFXWLPYHGHPSGJX-UHFFFAOYSA-N
MW431.52 g/mol
LogP2.18
Rot. Bonds3

About 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

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 (PubChem CID 167303999) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID167303999
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name1-(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
SMILESCC1(C)COc2c(S(=O)(=O)NC(=O)Nc3nc4c(c5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C20H25N5O4S/c1-20(2)10-25-18(29-11-20)16(9-21-25)30(27,28)24-19(26)23-17-14-7-3-5-12(14)13-6-4-8-15(13)22-17/h9H,3-8,10-11H2,1-2H3,(H2,22,23,24,26)
InChIKeyFXWLPYHGHPSGJX-UHFFFAOYSA-N
XLogP2.18
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 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-(ethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]urea
CID 167303924
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-[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-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonimidoyl]-3-(5-methyl-2,3-dihydro-1H-inden-4-yl)urea
CID 174049813
1-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)-3-(4-tert-butylfuran-2-yl)sulfonylurea
CID 166572614
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-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-methylurea;2-methoxy-4,6-di(propan-2-yl)pyridine
CID 158926893
1-[S-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-N-tritylsulfonimidoyl]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369726
1-[amino-(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)urea
CID 165369851
1-[(4,4-difluoro-6,7-dihydro-5H-pyrazolo[1,5-a]pyridin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-difluoro-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea;1-[(6,6-dimethyl-5,7-dihydropyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]-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-[(6-hydroxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)sulfonyl]urea;1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[(4-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-3-yl)sulfonyl]urea
CID 159762454
1-[amino-(6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl)-oxo-λ6-sulfanylidene]-3-(7-azatricyclo[7.3.0.02,6]dodeca-1,6,8-trien-8-yl)urea
CID 146618549

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)COc2c(S(=O)(=O)NC(=O)Nc3nc4c(c5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of 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?
The InChIKey is FXWLPYHGHPSGJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-20(2)10-25-18(29-11-20)16(9-21-25)30(27,28)24-19(26)23-17-14-7-3-5-12(14)13-6-4-8-15(13)22-17/h9H,3-8,10-11H2,1-2H3,(H2,22,23,24,26).
What are the key properties of 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?
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 has a molecular weight of 431.52 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167303999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).