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[3-[2-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate;hydrochloride

PubChem CID
45265589
Structure
[3-[2-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate;hydrochloride_small.png
[3-[2-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate;hydrochloride_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL2113364
  • BDBM50474384
Molecular Weight
551.1 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2010-05-07
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
[3-[2-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate;hydrochloride.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[3-[2-[4-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]cyclohexyl]ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl] methanesulfonate;hydrochloride
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C28H35FN2O4S.ClH/c1-36(33,34)35-27-12-7-23-15-18-31(19-16-24(23)20-27)17-14-22-4-10-26(11-5-22)30-28(32)13-6-21-2-8-25(29)9-3-21;/h2-3,6-9,12-13,20,22,26H,4-5,10-11,14-19H2,1H3,(H,30,32);1H/b13-6+;
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

FJWVIPORYNQKTN-AWFSDRIXSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CS(=O)(=O)OC1=CC2=C(CCN(CC2)CCC3CCC(CC3)NC(=O)/C=C/C4=CC=C(C=C4)F)C=C1.Cl
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C28H36ClFN2O4S
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
551.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
8
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
550.2068347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
550.2068347 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
84.1 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
829
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
2
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

5.2 Chemical Co-Occurrences in Literature

5.3 Chemical-Gene Co-Occurrences in Literature

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. PubChem
  3. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS