ChemFOnt: Showing chemical card for (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000222407)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:43:10 UTC

Chemfont ID

CFc000222407

Molecule Identification

Common Name

(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid

Definition

(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom. Based on a literature review very few articles have been published on (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylate	Generator

Chemical Formula

C₂₁H₂₀N₂O₇

Average Molecular Weight

412.398

Monoisotopic Molecular Weight

412.127050992

IUPAC Name

(2S,3S,4S,5R)-6-[({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl}(hydroxy)methylidene)amino]-3,4,5-trihydroxyoxane-2-carboxylic acid

Traditional Name

(2S,3S,4S,5R)-6-({2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,9,11,13-heptaen-2-yl(hydroxy)methylidene}amino)-3,4,5-trihydroxyoxane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]C1(O[C@]([H])(C(O)=O)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O)N=C(O)N1C2=CC=CC=C2C=CC2=CC=CC=C12

InChI Identifier

InChI=1S/C21H20N2O7/c24-15-16(25)18(20(27)28)30-19(17(15)26)22-21(29)23-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)23/h1-10,15-19,24-26H,(H,22,29)(H,27,28)/t15-,16-,17+,18-,19?/m0/s1

InChI Key

VKZWFMGCAPKSML-BMMZCLLGSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzazepines. Dibenzazepines are compounds with two benzene rings connected by an azepine ring. Azepine is an unsaturated seven-member heterocycle with one nitrogen atom replacing a carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzazepines

Sub Class

Dibenzazepines

Direct Parent

Dibenzazepines

Alternative Parents

Substituents

Dibenzazepine
N-glucuronide
1-n-glucuronide
Glucuronic acid or derivatives
Hexose monosaccharide
Azepine
Beta-hydroxy acid
Hydroxy acid
Monosaccharide
Benzenoid
Pyran
Oxane
Urea
Secondary alcohol
Carbonic acid derivative
Azacycle
Monocarboxylic acid or derivatives
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Polyol
Organic nitrogen compound
Alcohol
Hydrocarbon derivative
Organic oxide
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

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	0.6	ALOGPS
logP	1.87	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-0.78	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	143.05 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	105.13 m³·mol⁻¹	ChemAxon
Polarizability	40.87 Å³	ChemAxon
Number of Rings	4	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

HMDB0242156

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

75682

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

83870

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid (CFc000222407)

MOL for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D MOL for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D SDF for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D-SDF for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

PDB for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D PDB for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

SMILES for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

INCHI for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

Structure for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)

3D Structure for CFc000222407 ((2S,3S,4S,5R)-6-(Benzo[b][1]benzazepine-11-carbonylamino)-3,4,5-trihydroxyoxane-2-carboxylic acid)