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

C27H28F2N4O3S — CID 11678108

IUPAC4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
SMILESO=S(=O)(c1ccccc1F)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C27H28F2N4O3S/c28-22-5-7-23(8-6-22)33-25-15-21-9-10-32(37(34,35)26-4-2-1-3-24(26)29)19-27(21,16-20(25)17-30-33)18-31-11-13-36-14-12-31/h1-8,15,17H,9-14,16,18-19H2/t27-/m0/s1
InChIKeyZTMKXTDUQBGLBN-MHZLTWQESA-N
MW526.61 g/mol
LogP3.50
Rot. Bonds5

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

4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (PubChem CID 11678108) has the molecular formula C27H28F2N4O3S and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
PubChem CID11678108
Molecular FormulaC27H28F2N4O3S
Molecular Weight526.61 g/mol
Exact Mass526.19
IUPAC Name4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
SMILESO=S(=O)(c1ccccc1F)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1
InChIInChI=1S/C27H28F2N4O3S/c28-22-5-7-23(8-6-22)33-25-15-21-9-10-32(37(34,35)26-4-2-1-3-24(26)29)19-27(21,16-20(25)17-30-33)18-31-11-13-36-14-12-31/h1-8,15,17H,9-14,16,18-19H2/t27-/m0/s1
InChIKeyZTMKXTDUQBGLBN-MHZLTWQESA-N
XLogP3.50
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Cort 108297
CID 44454750
(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 25110774
(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(piperidin-1-ylmethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11562491
(4aR)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11569834
4-[[(4aS)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine
CID 11591552
3-[[(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methoxy]propanenitrile
CID 11620916
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]prop-2-en-1-amine
CID 11706478
N-[[(4aS)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]-2-methoxyethanamine
CID 44454533
(4aR)-6-(4-tert-butylphenyl)sulfonyl-1-(4-fluorophenyl)-4a-(3-methoxypropoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454672
(4aR)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454723
(4aR)-1-(4-fluorophenyl)-4a-(2-methoxyethoxymethyl)-6-(4-methylphenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454724
(4aR)-6-(4-tert-butylphenyl)sulfonyl-4a-(ethoxymethyl)-1-(4-fluorophenyl)-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454751

Frequently Asked Questions

What is the IUPAC name of 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)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-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine (CID 11678108) is 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)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-fluorophenyl)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-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is O=S(=O)(c1ccccc1F)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CN2CCOCC2)C1.
What is the InChIKey of 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?
The InChIKey is ZTMKXTDUQBGLBN-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28F2N4O3S/c28-22-5-7-23(8-6-22)33-25-15-21-9-10-32(37(34,35)26-4-2-1-3-24(26)29)19-27(21,16-20(25)17-30-33)18-31-11-13-36-14-12-31/h1-8,15,17H,9-14,16,18-19H2/t27-/m0/s1.
What are the key properties of 4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine?
4-[[(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine has a molecular weight of 526.61 g/mol, XLogP of 3.50, 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-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]methyl]morpholine is sourced from PubChem (CID 11678108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).