ContaminantDB: Monatepil

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:43:00 UTC

Update Date

2016-11-09 01:16:07 UTC

Accession Number

CHEM020031

Identification

Common Name

Monatepil

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
4-[4-(4-Fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0,]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidate	Generator
Monatepil, (R)-isomer	MeSH
11-((4-(4-(4-Fluorophenyl)-1-piperazinyl)butyryl)amino)-6,11-dihydrodibenzo(b,e)thiepin maleate	MeSH
Monatepil maleate	MeSH
Monatepil	MeSH
Monatepil X maleate	MeSH
Monatepil, (+-) monatepil	MeSH
Monatepil, (S)-isomer	MeSH
4-[4-(4-Fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidate	Generator

Chemical Formula

C₂₈H₃₀FN₃OS

Average Molecular Mass

475.630 g/mol

Monoisotopic Mass

475.209 g/mol

CAS Registry Number

103377-41-9

IUPAC Name

4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid

Traditional Name

4-[4-(4-fluorophenyl)piperazin-1-yl]-N-{9-thiatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yl}butanimidic acid

SMILES

OC(CCCN1CCN(CC1)C1=CC=C(F)C=C1)=NC1C2=CC=CC=C2CSC2=CC=CC=C12

InChI Identifier

InChI=1S/C28H30FN3OS/c29-22-11-13-23(14-12-22)32-18-16-31(17-19-32)15-5-10-27(33)30-28-24-7-2-1-6-21(24)20-34-26-9-4-3-8-25(26)28/h1-4,6-9,11-14,28H,5,10,15-20H2,(H,30,33)

InChI Key

WFNRNNUZFPVBSM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dibenzothiepins. Dibenzothiepins are compounds containing a dibenzothiepin moiety, which consists of two benzene connected by a thiepine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiepins

Sub Class

Dibenzothiepins

Direct Parent

Dibenzothiepins

Alternative Parents

Substituents

Dibenzothiepin
Phenylpiperazine
N-arylpiperazine
Aryl thioether
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
Halobenzene
Fluorobenzene
N-alkylpiperazine
Alkylarylthioether
N-acyl-amine
Aryl fluoride
Fatty acyl
Fatty amide
1,4-diazinane
Benzenoid
Monocyclic benzene moiety
Aryl halide
Piperazine
Carboxamide group
Tertiary aliphatic amine
Secondary carboxylic acid amide
Amino acid or derivatives
Tertiary amine
Azacycle
Thioether
Carboxylic acid derivative
Organooxygen compound
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Organopnictogen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00081 g/L	ALOGPS
logP	5.17	ALOGPS
logP	3.7	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	5.63	ChemAxon
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	39.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	139.79 m³·mol⁻¹	ChemAxon
Polarizability	52.61 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-06xy-2690100000-c6c5ce4558bff7170b0b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090600000-c365b6533464eb0dea73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0190000000-ff5e859b798d9af3b469	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1790000000-959a53a5e210d0cb7446	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0020900000-222850a9cff9dd13e22a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fs-0090700000-2666ee79dbfee77e0d5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-2970000000-b4aeb984d911c3d4d01c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0010900000-d5161909eea3ed0365b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03fr-0090300000-dba48f2862faff1a295b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0491200000-aa7d28540ae2e2364358	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000900000-5498382d811ceaae3939	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0051900000-54dfdfe992ff89f7d59f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dr-0940000000-9593405390a65d7f28d7	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

60810

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Monatepil (CHEM020031)

Structure for CHEM020031: Monatepil