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Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-6-methyl-7-((methylamino)acetyl)-

PubChem CID
3057657
Structure
Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-6-methyl-7-((methylamino)acetyl)-_small.png
Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-6-methyl-7-((methylamino)acetyl)-_3D_Structure.png
Molecular Formula
Synonyms
  • BRN 5609993
  • 74116-84-0
  • Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-6-methyl-7-((methylamino)acetyl)-
  • CHEMBL430722
  • SCHEMBL11484560
Molecular Weight
307.4 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-09
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-6-methyl-7-((methylamino)acetyl)-.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-(methylamino)-1-(9-methyl-1,8-diazatetracyclo[8.6.1.02,7.014,17]heptadeca-2,4,6,10,12,14(17)-hexaen-8-yl)ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C19H21N3O/c1-13-15-7-5-6-14-10-11-21(19(14)15)16-8-3-4-9-17(16)22(13)18(23)12-20-2/h3-9,13,20H,10-12H2,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

MTLZRIGQAWMNMI-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC1C2=CC=CC3=C2N(CC3)C4=CC=CC=C4N1C(=O)CNC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C19H21N3O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

74116-84-0

2.3.2 ChEMBL ID

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
307.4 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2.6
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
307.168462302 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
307.168462302 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
35.6 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
23
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
454
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
1
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 2021.10.14)

5 Chemical Vendors

6 Toxicity

6.1 Toxicological Information

6.1.1 Acute Effects

7 Literature

7.1 Consolidated References

8 Patents

8.1 Depositor-Supplied Patent Identifiers

8.2 Chemical Co-Occurrences in Patents

8.3 Chemical-Disease Co-Occurrences in Patents

9 Biological Test Results

9.1 BioAssay Results

10 Classification

10.1 ChemIDplus

10.2 MolGenie Organic Chemistry Ontology

11 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. ChemIDplus
    Benzo(b)pyrrolo(3,2,1-jk)(1,4)benzodiazepine, 1,2,6,7-tetrahydro-6-methyl-7-((methylamino)acetyl)-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0074116840
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  3. EPA DSSTox
    2-(Methylamino)-1-(6-methyl-1,2-dihydroindolo[1,7-ab][1,5]benzodiazepin-7(6H)-yl)ethan-1-one
    https://comptox.epa.gov/dashboard/DTXSID00995563
  4. Wikidata
    2-(Methylamino)-1-(6-methyl-1,2-dihydroindolo[1,7-ab][1,5]benzodiazepin-7(6H)-yl)ethan-1-one
    https://www.wikidata.org/wiki/Q82987038
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS