ChemFOnt: Showing chemical card for N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CFc000237054)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:06 UTC

Chemfont ID

CFc000237054

Molecule Identification

Common Name

N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide

Definition

SC 19220 belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups. SC 19220 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dibenz(b,F)(1,4)oxazepine-10(11H)-carboxylic acid, 8-chloro-, 2-acetylhydrazide	MeSH
SC-19220SID11111793	ChEMBL
6-Chloro-N-(1-hydroxyethylidene)-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazonate	Generator

Chemical Formula

C₁₆H₁₄ClN₃O₃

Average Molecular Weight

331.76

Monoisotopic Molecular Weight

331.072369

IUPAC Name

N'-acetyl-6-chloro-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazide

Traditional Name

N'-acetyl-6-chloro-2-oxa-9-azatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-9-carbohydrazide

CAS Registry Number

Not Available

SMILES

CC(=O)NNC(=O)N1CC2=CC=CC=C2OC2=C1C=C(Cl)C=C2

InChI Identifier

InChI=1S/C16H14ClN3O3/c1-10(21)18-19-16(22)20-9-11-4-2-3-5-14(11)23-15-7-6-12(17)8-13(15)20/h2-8H,9H2,1H3,(H,18,21)(H,19,22)

InChI Key

KNURFLJTOUGOOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Aryl chloride
Aryl halide
Benzenoid
Semicarbazide
Acetamide
Carboxylic acid hydrazide
Carbonic acid derivative
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organochloride
Organonitrogen compound
Organopnictogen compound
Carbonyl group
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	0.033 g/L	ALOGPS
logP	2.49	ALOGPS
logP	2.01	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	12.12	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	85.18 m³·mol⁻¹	ChemAxon
Polarizability	32.68 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

Not Available

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

4336830

PDB ID

Not Available

ChEBI ID

92916

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide (CFc000237054)

MOL for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

3D MOL for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

3D SDF for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

3D-SDF for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

PDB for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

3D PDB for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

SMILES for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

INCHI for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

Structure for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)

3D Structure for CFc000237054 (N'-Acetyl-3-chloro-6H-benzo[b][1,4]benzoxazepine-5-carbohydrazide)