6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

C30H27F2N3 — CID 11568951

IUPAC6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C30H27F2N3/c31-26-8-6-22(7-9-26)17-30-18-24-19-33-35(28-12-10-27(32)11-13-28)29(24)16-25(30)14-15-34(21-30)20-23-4-2-1-3-5-23/h1-13,16,19H,14-15,17-18,20-21H2
InChIKeyWFSIGTBJUNJKRG-UHFFFAOYSA-N
MW467.56 g/mol
LogP6.22
Rot. Bonds5

About 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline

6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 11568951) has the molecular formula C30H27F2N3 and a molecular weight of 467.56 g/mol. Its IUPAC name is 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID11568951
Molecular FormulaC30H27F2N3
Molecular Weight467.56 g/mol
Exact Mass467.22
IUPAC Name6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESFc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccc2)C3)cc1
InChIInChI=1S/C30H27F2N3/c31-26-8-6-22(7-9-26)17-30-18-24-19-33-35(28-12-10-27(32)11-13-28)29(24)16-25(30)14-15-34(21-30)20-23-4-2-1-3-5-23/h1-13,16,19H,14-15,17-18,20-21H2
InChIKeyWFSIGTBJUNJKRG-UHFFFAOYSA-N
XLogP6.22
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 11568951) is 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is Fc1ccc(CC23Cc4cnn(-c5ccc(F)cc5)c4C=C2CCN(Cc2ccccc2)C3)cc1.
What is the InChIKey of 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is WFSIGTBJUNJKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3/c31-26-8-6-22(7-9-26)17-30-18-24-19-33-35(28-12-10-27(32)11-13-28)29(24)16-25(30)14-15-34(21-30)20-23-4-2-1-3-5-23/h1-13,16,19H,14-15,17-18,20-21H2.
What are the key properties of 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 467.56 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 11568951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).