8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline

C29H27FN3O5P — CID 156879897

IUPAC8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
SMILESCOP(=O)(OC)c1ccc(Oc2nc(C3CCOCC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H27FN3O5P/c1-35-39(34,36-2)23-9-7-22(8-10-23)38-29-25-16-26-20(17-31-33-26)15-24(25)27(18-3-5-21(30)6-4-18)28(32-29)19-11-13-37-14-12-19/h3-10,15-17,19H,11-14H2,1-2H3,(H,31,33)
InChIKeyNWTXWOXETMDSSW-UHFFFAOYSA-N
MW547.52 g/mol
LogP6.71
Rot. Bonds7

About 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline

8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline (PubChem CID 156879897) has the molecular formula C29H27FN3O5P and a molecular weight of 547.52 g/mol. Its IUPAC name is 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline.

Molecular Properties

Compound Name8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
PubChem CID156879897
Molecular FormulaC29H27FN3O5P
Molecular Weight547.52 g/mol
Exact Mass547.17
IUPAC Name8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline
SMILESCOP(=O)(OC)c1ccc(Oc2nc(C3CCOCC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1
InChIInChI=1S/C29H27FN3O5P/c1-35-39(34,36-2)23-9-7-22(8-10-23)38-29-25-16-26-20(17-31-33-26)15-24(25)27(18-3-5-21(30)6-4-18)28(32-29)19-11-13-37-14-12-19/h3-10,15-17,19H,11-14H2,1-2H3,(H,31,33)
InChIKeyNWTXWOXETMDSSW-UHFFFAOYSA-N
XLogP6.71
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The IUPAC name of 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline (CID 156879897) is 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline.
What is the SMILES notation for 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The canonical SMILES for 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline is COP(=O)(OC)c1ccc(Oc2nc(C3CCOCC3)c(-c3ccc(F)cc3)c3cc4cn[nH]c4cc23)cc1.
What is the InChIKey of 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
The InChIKey is NWTXWOXETMDSSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN3O5P/c1-35-39(34,36-2)23-9-7-22(8-10-23)38-29-25-16-26-20(17-31-33-26)15-24(25)27(18-3-5-21(30)6-4-18)28(32-29)19-11-13-37-14-12-19/h3-10,15-17,19H,11-14H2,1-2H3,(H,31,33).
What are the key properties of 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline?
8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline has a molecular weight of 547.52 g/mol, XLogP of 6.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-dimethoxyphosphorylphenoxy)-5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrazolo[4,3-g]isoquinoline is sourced from PubChem (CID 156879897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).