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(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one

PubChem CID
515851
Structure
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one_small.png
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL311496
  • (4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
  • BDBM166
  • DTXSID201109780
  • 209804-32-0
Molecular Weight
456.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2005-08-01
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
(4R,5S,6S,7R)-4,7-Dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C27H28N4O3/c32-25-23(14-18-7-3-1-4-8-18)29-27(34)31(17-20-11-12-22-21(13-20)16-28-30-22)24(26(25)33)15-19-9-5-2-6-10-19/h1-13,16,23-26,32-33H,14-15,17H2,(H,28,30)(H,29,34)/t23-,24-,25+,26+/m1/s1
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

RHDRKQCNNGBNHC-XPGKHFPBSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

C1=CC=C(C=C1)C[C@@H]2[C@@H]([C@H]([C@H](N(C(=O)N2)CC3=CC4=C(C=C3)NN=C4)CC5=CC=CC=C5)O)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C27H28N4O3
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 CAS

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance 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
456.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.3
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
456.21614077 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
456.21614077 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
101 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
34
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
666
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
4
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
0
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
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Chemical Vendors

6 Literature

6.1 Consolidated References

6.2 Chemical Co-Occurrences in Literature

6.3 Chemical-Gene Co-Occurrences in Literature

7 Interactions and Pathways

7.1 Chemical-Target Interactions

8 Biological Test Results

8.1 BioAssay Results

9 Classification

9.1 ChEMBL Target Tree

9.2 MolGenie Organic Chemistry Ontology

10 Information Sources

  1. BindingDB
    LICENSE
    All data curated by BindingDB staff are provided under the Creative Commons Attribution 3.0 License (https://creativecommons.org/licenses/by/3.0/us/).
    https://www.bindingdb.org/rwd/bind/info.jsp
    (4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-1,3-diazepan-2-one
    https://www.bindingdb.org/rwd/bind/chemsearch/marvin/MolStructure.jsp?monomerid=166
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    (4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one
    https://commonchemistry.cas.org/detail?cas_rn=209804-32-0
  3. EPA DSSTox
    (4R,5S,6S,7R)-Hexahydro-5,6-dihydroxy-1-(1H-indazol-5-ylmethyl)-4,7-bis(phenylmethyl)-2H-1,3-diazepin-2-one
    https://comptox.epa.gov/dashboard/DTXSID201109780
  4. 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
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS