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

C27H28F2N4O3S — CID 11591790

IUPAC4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine
SMILESO=S(=O)(N1CCOCC1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H28F2N4O3S/c28-23-3-1-20(2-4-23)16-27-17-21-18-30-33(25-7-5-24(29)6-8-25)26(21)15-22(27)9-10-32(19-27)37(34,35)31-11-13-36-14-12-31/h1-8,15,18H,9-14,16-17,19H2
InChIKeyLWLOXIZZADWPKT-UHFFFAOYSA-N
MW526.61 g/mol
LogP3.60
Rot. Bonds5

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

4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine (PubChem CID 11591790) has the molecular formula C27H28F2N4O3S and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine
PubChem CID11591790
Molecular FormulaC27H28F2N4O3S
Molecular Weight526.61 g/mol
Exact Mass526.19
IUPAC Name4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine
SMILESO=S(=O)(N1CCOCC1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIInChI=1S/C27H28F2N4O3S/c28-23-3-1-20(2-4-23)16-27-17-21-18-30-33(25-7-5-24(29)6-8-25)26(21)15-22(27)9-10-32(19-27)37(34,35)31-11-13-36-14-12-31/h1-8,15,18H,9-14,16-17,19H2
InChIKeyLWLOXIZZADWPKT-UHFFFAOYSA-N
XLogP3.60
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine (CID 11591790) is 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine is O=S(=O)(N1CCOCC1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1.
What is the InChIKey of 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine?
The InChIKey is LWLOXIZZADWPKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3S/c28-23-3-1-20(2-4-23)16-27-17-21-18-30-33(25-7-5-24(29)6-8-25)26(21)15-22(27)9-10-32(19-27)37(34,35)31-11-13-36-14-12-31/h1-8,15,18H,9-14,16-17,19H2.
What are the key properties of 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine?
4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine has a molecular weight of 526.61 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]morpholine is sourced from PubChem (CID 11591790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).