4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde

C24H20F2N4O — CID 178012171

IUPAC4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde
SMILESCC1(C)CN(c2ccc(C=O)cc2)c2c(cc3cn[nH]c3c2F)N1c1cccc(F)c1
InChIInChI=1S/C24H20F2N4O/c1-24(2)14-29(18-8-6-15(13-31)7-9-18)23-20(10-16-12-27-28-22(16)21(23)26)30(24)19-5-3-4-17(25)11-19/h3-13H,14H2,1-2H3,(H,27,28)
InChIKeyPDIZVYMUTPFKPG-UHFFFAOYSA-N
MW418.45 g/mol
LogP5.72
Rot. Bonds3

About 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde

4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde (PubChem CID 178012171) has the molecular formula C24H20F2N4O and a molecular weight of 418.45 g/mol. Its IUPAC name is 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde.

Molecular Properties

Compound Name4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde
PubChem CID178012171
Molecular FormulaC24H20F2N4O
Molecular Weight418.45 g/mol
Exact Mass418.16
IUPAC Name4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde
SMILESCC1(C)CN(c2ccc(C=O)cc2)c2c(cc3cn[nH]c3c2F)N1c1cccc(F)c1
InChIInChI=1S/C24H20F2N4O/c1-24(2)14-29(18-8-6-15(13-31)7-9-18)23-20(10-16-12-27-28-22(16)21(23)26)30(24)19-5-3-4-17(25)11-19/h3-13H,14H2,1-2H3,(H,27,28)
InChIKeyPDIZVYMUTPFKPG-UHFFFAOYSA-N
XLogP5.72
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde?
The IUPAC name of 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde (CID 178012171) is 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde.
What is the SMILES notation for 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde?
The canonical SMILES for 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde is CC1(C)CN(c2ccc(C=O)cc2)c2c(cc3cn[nH]c3c2F)N1c1cccc(F)c1.
What is the InChIKey of 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde?
The InChIKey is PDIZVYMUTPFKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O/c1-24(2)14-29(18-8-6-15(13-31)7-9-18)23-20(10-16-12-27-28-22(16)21(23)26)30(24)19-5-3-4-17(25)11-19/h3-13H,14H2,1-2H3,(H,27,28).
What are the key properties of 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde?
4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde has a molecular weight of 418.45 g/mol, XLogP of 5.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-fluoro-5-(3-fluorophenyl)-6,6-dimethyl-1,7-dihydropyrazolo[4,3-g]quinoxalin-8-yl]benzaldehyde is sourced from PubChem (CID 178012171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).