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

C33H32F2N4O3S — CID 11570728

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

4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine (PubChem CID 11570728) has the molecular formula C33H32F2N4O3S and a molecular weight of 602.71 g/mol. Its IUPAC name is 4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine
• PubChem CID: 11570728
• Molecular Formula: C33H32F2N4O3S
• Molecular Weight: 602.71 g/mol
• Exact Mass: 602.22
• IUPAC Name: 4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine
• SMILES: O=S(=O)(c1ccc(N2CCOCC2)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
• InChI: InChI=1S/C33H32F2N4O3S/c34-27-3-1-24(2-4-27)20-33-21-25-22-36-39(30-7-5-28(35)6-8-30)32(25)19-26(33)13-14-38(23-33)43(40,41)31-11-9-29(10-12-31)37-15-17-42-18-16-37/h1-12,19,22H,13-18,20-21,23H2
• InChIKey: KUBBKRKMJZXCDL-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 67.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.71
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine (CID 11570728) is 4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine.

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

The canonical SMILES for 4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine is O=S(=O)(c1ccc(N2CCOCC2)cc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1.

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

The InChIKey is KUBBKRKMJZXCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N4O3S/c34-27-3-1-24(2-4-27)20-33-21-25-22-36-39(30-7-5-28(35)6-8-30)32(25)19-26(33)13-14-38(23-33)43(40,41)31-11-9-29(10-12-31)37-15-17-42-18-16-37/h1-12,19,22H,13-18,20-21,23H2.

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

4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine has a molecular weight of 602.71 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]phenyl]morpholine is sourced from PubChem (CID 11570728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).