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

C24H24FN3 — CID 58333317

IUPAC(4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H24FN3/c1-24-14-19-15-26-28(22-9-7-21(25)8-10-22)23(19)13-20(24)11-12-27(17-24)16-18-5-3-2-4-6-18/h2-10,13,15H,11-12,14,16-17H2,1H3/t24-/m1/s1
InChIKeyUNYATLKTIYSVJX-XMMPIXPASA-N
MW373.48 g/mol
LogP4.86
Rot. Bonds3

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

(4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (PubChem CID 58333317) has the molecular formula C24H24FN3 and a molecular weight of 373.48 g/mol. Its IUPAC name is (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.

Molecular Properties

Compound Name(4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
PubChem CID58333317
Molecular FormulaC24H24FN3
Molecular Weight373.48 g/mol
Exact Mass373.20
IUPAC Name(4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
SMILESC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Cc1ccccc1)C2
InChIInChI=1S/C24H24FN3/c1-24-14-19-15-26-28(22-9-7-21(25)8-10-22)23(19)13-20(24)11-12-27(17-24)16-18-5-3-2-4-6-18/h2-10,13,15H,11-12,14,16-17H2,1H3/t24-/m1/s1
InChIKeyUNYATLKTIYSVJX-XMMPIXPASA-N
XLogP4.86
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The IUPAC name of (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline (CID 58333317) is (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline.
What is the SMILES notation for (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The canonical SMILES for (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(Cc1ccccc1)C2.
What is the InChIKey of (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
The InChIKey is UNYATLKTIYSVJX-XMMPIXPASA-N. The full InChI is InChI=1S/C24H24FN3/c1-24-14-19-15-26-28(22-9-7-21(25)8-10-22)23(19)13-20(24)11-12-27(17-24)16-18-5-3-2-4-6-18/h2-10,13,15H,11-12,14,16-17H2,1H3/t24-/m1/s1.
What are the key properties of (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline?
(4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline has a molecular weight of 373.48 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS)-6-benzyl-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline is sourced from PubChem (CID 58333317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).