4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine

C28H31FN4O3S — CID 11584449

About 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine

4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (PubChem CID 11584449) has the molecular formula C28H31FN4O3S and a molecular weight of 522.65 g/mol. Its IUPAC name is 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine.

Molecular Properties

• Compound Name: 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
• PubChem CID: 11584449
• Molecular Formula: C28H31FN4O3S
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.21
• IUPAC Name: 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
• SMILES: Cc1ccccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1
• InChI: InChI=1S/C28H31FN4O3S/c1-21-4-2-3-5-27(21)37(34,35)32-11-10-23-16-26-22(18-30-33(26)25-8-6-24(29)7-9-25)17-28(23,20-32)19-31-12-14-36-15-13-31/h2-9,16,18H,10-15,17,19-20H2,1H3/t28-/m0/s1
• InChIKey: YNLHNMHDKAZISS-NDEPHWFRSA-N
• XLogP: 3.67
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

The IUPAC name of 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (CID 11584449) is 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine.

What is the SMILES notation for 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

The canonical SMILES for 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is Cc1ccccc1S(=O)(=O)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1.

What is the InChIKey of 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

The InChIKey is YNLHNMHDKAZISS-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H31FN4O3S/c1-21-4-2-3-5-27(21)37(34,35)32-11-10-23-16-26-22(18-30-33(26)25-8-6-24(29)7-9-25)17-28(23,20-32)19-31-12-14-36-15-13-31/h2-9,16,18H,10-15,17,19-20H2,1H3/t28-/m0/s1.

What are the key properties of 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?

4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine has a molecular weight of 522.65 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is sourced from PubChem (CID 11584449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).