ChemFOnt: Showing chemical card for Hydroxylated N-acetyl desmethyl frovatriptan (CFc000041571)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:38 UTC

Chemfont ID

CFc000041571

Molecule Identification

Common Name

Hydroxylated N-acetyl desmethyl frovatriptan

Definition

667

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₉N₃O₃

Average Molecular Weight

289.3297

Monoisotopic Molecular Weight

289.142641489

IUPAC Name

3-acetamido-8-hydroxy-2,3,4,4a,9,9a-hexahydro-1H-carbazole-6-carboxamide

Traditional Name

6-acetamido-1-hydroxy-5,6,7,8,8a,9-hexahydro-4bH-carbazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1CCC2NC3=C(O)C=C(C=C3C2C1)C(N)=O

InChI Identifier

InChI=1S/C15H19N3O3/c1-7(19)17-9-2-3-12-10(6-9)11-4-8(15(16)21)5-13(20)14(11)18-12/h4-5,9-10,12,18,20H,2-3,6H2,1H3,(H2,16,21)(H,17,19)

InChI Key

CDCOGHQILPZANE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbazoles. Carbazoles are compounds containing a three ring system containing a pyrrole ring fused on either side to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Carbazoles

Direct Parent

Carbazoles

Alternative Parents

Substituents

Carbazole
Indolecarboxamide derivative
Indolecarboxylic acid derivative
Dihydroindole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Secondary aliphatic/aromatic amine
Benzenoid
Acetamide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Primary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Secondary amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061151)

Organ

Liver (HMDB: HMDB0061151)
Kidney (HMDB: HMDB0061151)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061151)

Cellular substructure

Cytoplasm (HMDB: HMDB0061151)

Source

Endogenous

Endogenous (HMDB: HMDB0061151)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.57 g/L	ALOGPS
logP	0.9	ALOGPS
logP	-0.36	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	9.46	ChemAxon
pKa (Strongest Basic)	3.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	104.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	79.6 m³·mol⁻¹	ChemAxon
Polarizability	31.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061151

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131770052

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hydroxylated N-acetyl desmethyl frovatriptan (CFc000041571)

MOL for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D MOL for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D SDF for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D-SDF for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

PDB for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D PDB for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

SMILES for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

INCHI for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

Structure for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)

3D Structure for CFc000041571 (Hydroxylated N-acetyl desmethyl frovatriptan)