ChemFOnt: Showing chemical card for 7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid (CFc000237968)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:11:47 UTC

Chemfont ID

CFc000237968

Molecule Identification

Common Name

7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid

Definition

[1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid, also known as 7-[3-({[(phenyl-C-hydroxycarbonimidoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate, belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group. Based on a literature review very few articles have been published on [1S-[1alpha,2alpha(Z),3alpha,4alpha]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[1S-[1a,2a(Z),3a,4a]]-7-[3-[[2-[(Phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid	Generator
[1S-[1Α,2α(Z),3α,4α]]-7-[3-[[2-[(phenylamino)carbonyl]hydrazino]methyl]-7-oxabicyclo[2.2.1]hept-2-yl]-5-heptenoicacid	Generator
7-[3-({[(phenyl-C-hydroxycarbonimidoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoate	HMDB

Chemical Formula

C₂₁H₂₉N₃O₄

Average Molecular Weight

387.48

Monoisotopic Molecular Weight

387.215806426

IUPAC Name

7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

Traditional Name

7-[3-({[(phenylcarbamoyl)amino]amino}methyl)-7-oxabicyclo[2.2.1]heptan-2-yl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCC=CCC1C2CCC(O2)C1CNNC(=O)NC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H29N3O4/c25-20(26)11-7-2-1-6-10-16-17(19-13-12-18(16)28-19)14-22-24-21(27)23-15-8-4-3-5-9-15/h1,3-6,8-9,16-19,22H,2,7,10-14H2,(H,25,26)(H2,23,24,27)

InChI Key

RJNDVCNWVBWHLY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-phenylureas. N-phenylureas are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

N-phenylureas

Direct Parent

N-phenylureas

Alternative Parents

Substituents

N-phenylurea
Medium-chain fatty acid
Amino fatty acid
Heterocyclic fatty acid
Unsaturated fatty acid
Fatty acid
Fatty acyl
Semicarbazide
Tetrahydrofuran
Carbonic acid derivative
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxide
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0086 g/L	ALOGPS
logP	1.04	ALOGPS
logP	2.12	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	4.28	ChemAxon
pKa (Strongest Basic)	3.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	118.74 m³·mol⁻¹	ChemAxon
Polarizability	42.51 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0247693

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

5081

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5271

PDB ID

Not Available

ChEBI ID

91956

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid (CFc000237968)

MOL for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

3D MOL for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

3D SDF for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

3D-SDF for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

PDB for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

3D PDB for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

SMILES for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

INCHI for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

Structure for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)

3D Structure for CFc000237968 (7-(3-((2-((Phenylamino)carbonyl)hydrazino)methyl)-7-oxabicyclo(2.2.1)hept-2-yl)-5-heptenoic acid)