C2T43Flg0U
PubChem CID
449975
Structure
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
Chemical Structure Depiction
(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)
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)
RUSANBIFMAXXSJ-XNJXNPSASA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
[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)
C19H18ClNO2
Computed by PubChem 2.1 (PubChem release 2021.05.07)
212249-90-6
- C2T43FLG0U
- MOLI000352
- 212249-90-6
- [11C]NNC 112
- NNC-112 C-11
- (11C)-NNC-112
- (+)-(11C)NNC 112
- (+)-8-Chloro-5-(7-benzofuranyl)-7-hydroxy-3-[11C]methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
- 1H-3-BENZAZEPIN-7-OL, 5-(7-BENZOFURANYL)-8-CHLORO-2,3,4,5-TETRAHYDRO-3-(METHYL-11C)-, (5S)-
- 8-CHLORO-7-HYDROXY-3-METHYL-5-(BENZOFURAN-7-YL)-2,3,4,5-1H-BENZAZEPINE, C-11, D-
Property Name
Property Value
Reference
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)
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Same Connectivity Count
Same Stereo Count
Same Isotope Count
Same Parent, Connectivity Count
Same Parent, Stereo Count
Same Parent, Isotope Count
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Molecular Imaging Agent (NCI)
Agent Name: (+)-[11C]NNC 112
PMID
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
- FDA Global Substance Registration System (GSRS)LICENSEUnless 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
- Molecular Imaging and Contrast Agent Database (MICAD)(+)-8-Chloro-5-(7-benzofuranyl)-7-hydroxy-3-[11C]methyl-2,3,4,5-tetrahydro-1H-3-benzazepinehttp://www.ncbi.nlm.nih.gov/books/NBK23009
- Molecular Imaging Database (MOLI)
- PubChem
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