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C2T43Flg0U

PubChem CID
449975
Structure
C2T43Flg0U_small.png
C2T43Flg0U_3D_Structure.png
Molecular Formula
Synonyms
  • C2T43FLG0U
  • MOLI000352
  • 212249-90-6
  • [11C]NNC 112
  • NNC-112 C-11
Molecular Weight
326.8 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
C2T43Flg0U.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(5S)-5-(1-benzofuran-7-yl)-8-chloro-3-(111C)methyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C19H18ClNO2/c1-21-7-5-13-9-17(20)18(22)10-15(13)16(11-21)14-4-2-3-12-6-8-23-19(12)14/h2-4,6,8-10,16,22H,5,7,11H2,1H3/t16-/m1/s1/i1-1
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

RUSANBIFMAXXSJ-XNJXNPSASA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

[11CH3]N1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC4=C3OC=C4)O)Cl
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C19H18ClNO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Other Identifiers

2.3.1 CAS

212249-90-6

2.3.2 UNII

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
326.8 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
326.1140391 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
326.1140391 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
36.6Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
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
420
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
1
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 2010.01.29)

5 Interactions and Pathways

5.1 Molecular Imaging Information

Molecular Imaging Agent (NCI)
Agent Name: (+)-[11C]NNC 112

5.1.1 MICAD Imaging Information

Agent Category
Compound
Target
D1 dopamine receptors
Target Category
Receptor binding
Method of detection
Positron Emission Tomography (PET)
Source of signal
11C
Activation
No
Studies
In vitro; Rodents; Non-Primate Non-Rodent Mammals; NonHuman Primates; Humans;
Use Classification
Imaging agents

6 Information Sources

  1. FDA Global Substance Registration System (GSRS)
    LICENSE
    Unless otherwise noted, the contents of the FDA website (www.fda.gov), both text and graphics, are not copyrighted. They are in the public domain and may be republished, reprinted and otherwise used freely by anyone without the need to obtain permission from FDA. Credit to the U.S. Food and Drug Administration as the source is appreciated but not required.
    https://www.fda.gov/about-fda/about-website/website-policies#linking
  2. Molecular Imaging and Contrast Agent Database (MICAD)
    (+)-8-Chloro-5-(7-benzofuranyl)-7-hydroxy-3-[11C]methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
    http://www.ncbi.nlm.nih.gov/books/NBK23009
  3. Molecular Imaging Database (MOLI)
  4. PubChem
CONTENTS