ChemFOnt: Showing chemical card for (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid (CFc000227410)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:27 UTC

Chemfont ID

CFc000227410

Molecule Identification

Common Name

(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid

Definition

(Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Z)-7-[(1S,4R,6R)-4-[(e)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoate	Generator

Chemical Formula

C₂₀H₃₂N₂O₂

Average Molecular Weight

332.488

Monoisotopic Molecular Weight

332.246378278

IUPAC Name

7-[1-(oct-6-en-1-yl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

Traditional Name

7-[1-(oct-6-en-1-yl)-2,3-diazabicyclo[2.2.1]hept-2-en-5-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

CC=CCCCCCC12CC(CC=CCCCC(O)=O)C(C1)N=N2

InChI Identifier

InChI=1S/C20H32N2O2/c1-2-3-4-5-8-11-14-20-15-17(18(16-20)21-22-20)12-9-6-7-10-13-19(23)24/h2-3,6,9,17-18H,4-5,7-8,10-16H2,1H3,(H,23,24)

InChI Key

PEZZZRQWIOKEBE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Azo compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic nitrogen compound
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.00024 g/L	ALOGPS
logP	6.21	ALOGPS
logP	5.07	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	4.49	ChemAxon
pKa (Strongest Basic)	1.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	62.02 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	99.32 m³·mol⁻¹	ChemAxon
Polarizability	40.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0247875

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

78409842

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid (CFc000227410)

MOL for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D MOL for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D SDF for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D-SDF for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

PDB for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D PDB for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

SMILES for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

INCHI for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

Structure for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)

3D Structure for CFc000227410 ((Z)-7-[(1S,4R,6R)-4-[(E)-Oct-6-enyl]-2,3-diazabicyclo[2.2.1]hept-2-en-6-yl]hept-5-enoic acid)