7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine

C26H26FN5O4S — CID 66780493

About 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine

7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine (PubChem CID 66780493) has the molecular formula C26H26FN5O4S and a molecular weight of 523.59 g/mol. Its IUPAC name is 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine.

Molecular Properties

• Compound Name: 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine
• PubChem CID: 66780493
• Molecular Formula: C26H26FN5O4S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.17
• IUPAC Name: 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine
• SMILES: CCOCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cnc3c(c1)OCC=N3)C2
• InChI: InChI=1S/C26H26FN5O4S/c1-2-35-17-26-13-18-14-30-32(21-5-3-20(27)4-6-21)23(18)11-19(26)7-9-31(16-26)37(33,34)22-12-24-25(29-15-22)28-8-10-36-24/h3-6,8,11-12,14-15H,2,7,9-10,13,16-17H2,1H3
• InChIKey: CEEXIEQGUSLORB-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 98.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine?

The IUPAC name of 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine (CID 66780493) is 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine.

What is the SMILES notation for 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine?

The canonical SMILES for 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine is CCOCC12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1cnc3c(c1)OCC=N3)C2.

What is the InChIKey of 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine?

The InChIKey is CEEXIEQGUSLORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O4S/c1-2-35-17-26-13-18-14-30-32(21-5-3-20(27)4-6-21)23(18)11-19(26)7-9-31(16-26)37(33,34)22-12-24-25(29-15-22)28-8-10-36-24/h3-6,8,11-12,14-15H,2,7,9-10,13,16-17H2,1H3.

What are the key properties of 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine?

7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine has a molecular weight of 523.59 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]-2H-pyrido[3,2-b][1,4]oxazine is sourced from PubChem (CID 66780493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).