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Baloxavir marboxil

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Identification
Molecular formula
C27H23FN3O7
CAS number
1985606-14-1
IUPAC name
N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
State
State

At room temperature, Baloxavir marboxil is typically a solid in crystalline powder form.

Melting point (Celsius)
193.00
Melting point (Kelvin)
466.15
Boiling point (Celsius)
0.00
Boiling point (Kelvin)
0.00
General information
Molecular weight
571.58g/mol
Molar mass
571.5760g/mol
Density
1.3700g/cm3
Appearence

Baloxavir marboxil is an off-white to pale orange solid. It is a highly crystalline compound.

Comment on solubility

Solubility Overview

The compound N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide (C27H23FN3O7) presents a unique profile in terms of solubility, influenced by its complex structure. Generally speaking, the solubility of organic compounds in solvents is determined by their polarity and functional groups.

Key Solubility Factors:

  • Polarity: The presence of hydroxyl (–OH) and carboxamide (–CONH2) groups often enhances solubility in polar solvents like water.
  • Hydrophobic Regions: The large hydrocarbon backbone and aromatic rings contribute to hydrophobic character. This could potentially decrease solubility in polar solvents.
  • Amine Groups: The diazatricyclo structure may introduce unique interactions with solvents, possibly aiding solubility in specific organic solvents.

In conclusion, the solubility of this compound is likely to be variable based on the solvent choice. While it may show reasonable solubility in some polar solvents due to its functional groups, significant hydrophobic sections may limit solubility in others. Thus, for practical applications, conducting empirical experiments would be beneficial to ascertain its solubility characteristics accurately.

Interesting facts

Interesting Facts about N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide

This complex compound represents a fascinating intersection of organic chemistry and pharmacology. Its intricate structure highlights the possibilities for drug development, especially in areas such as oncology and neurology. Here are several noteworthy aspects:

  • Diverse Applications: Compounds with such complex structures are often explored for their potential as therapeutic agents. Their unique functionalities can lead to targeted therapies for various diseases.
  • Biological Relevance: The presence of the indole moiety is particularly interesting, as it is commonly found in many biologically active compounds, including neurotransmitters and hormones.
  • Chirality: The structural complexity indicates potential chirality, allowing for enantiomers that may exhibit different biological activities; hence, the stereochemistry of such compounds can be crucial in their application.
  • Interdisciplinary Connections: The synthesis and characterization of this compound may involve multiple disciplines of science, including organic synthesis, medicinal chemistry, and computational modeling, underlining the collaborative nature of modern scientific research.
  • Environmental Considerations: As with many new compounds, understanding the environmental impact, bioaccumulation, and degradation pathways is paramount in assessing safety and regulatory compliance.

In conclusion, N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide exemplifies the richness and complexity of chemical exploration. As scientists delve deeper into its properties, this compound has the potential to contribute significantly to the realm of pharmaceuticals and beyond.

Synonyms
NSC95090
5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman
113-15-5
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.)-
N-(7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide
Ergotaman-3',6',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'alpha)-
Ergoton-A [as succinate]
CHEMBL1982133
SCHEMBL18134607
BDBM86529
DTXSID90859201
XCGSFFUVFURLIX-UHFFFAOYSA-N
NSC_3251
CAS_113-15-5
NCI60_042117
XE180555
NS00002283
L000768
5'-Benzyl-12'-hydroxy-2'-methyl-3',6',18-trioxoergotaman #
12'-Hydroxy-2'-methyl-5'.alpha.-(phenylmethyl)ergotaman-3',6',18-trione
(5'.alpha.)-12'-Hydroxy-2'-methyl-5'-(phenylmethyl)ergotoman-3',6',18-trione
Ergotaman-3',18-trione, 12'-hydroxy-2'-methyl-5'-(phenylmethyl)-, (5'.alpha.)-
WLN: T C6656 1A P GN LM CUTT & & J G1 EVM-DT B565 CO EVN HVNTJ BQ D1 G1R