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AIDS070427 - Compound Summary (CID 470745)

Depositor-Supplied Synonyms: (Total: 4)
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AIDS070427
AIDS-070427
2,8-Substituted Dipyridodiazepinone 39
5,11-Dihydro-2-fluoro-11-ethyl-5-methyl-8-[2-(pyrid-4-yl)ethyl]-6H-dipyrido[3,2-b:2',3'-e][1,4]diazepin-6-one


Properties Computed from Structure:
Molecular Weight377.414803 [g/mol]
Molecular FormulaC21H20FN5O
XLogP3-AA3.2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count4
Exact Mass377.165188
MonoIsotopic Mass377.165188
Topological Polar Surface Area62.2
Heavy Atom Count28
Formal Charge0
Complexity543
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
Canonical SMILES: CCN1C2=C(C=CC(=N2)F)N(C(=O)C3=CC(=CN=C31)CCC4=CC=NC=C4)C
InChI: InChI=1S/C21H20FN5O/c1-3-27-19-16(21(28)26(2)17-6-7-18(22)25-20(17)27)
12-15(13-24-19)5-4-14-8-10-23-11-9-14/h6-13H,3-5H2,1-2H3
InChIKey: ULVUURBFDYVMPY-UHFFFAOYSA-N


Compound Information:
CID 470745   
Create Date: 2005-08-01


Similar Compounds: 128 Links
Similar Conformers: 107 Links    View Conformers


Substance Information:
Substances: 5 Links

Category: [for same structure substances]
Biological Properties: 3 Links
   BindingDB ( 1 )
SID 8031929 - External ID: 2096
   DiscoveryGate ( 1 )
SID 10306665 - External ID: 470745
   NIAID ( 1 )
SID 625786 - External ID: 070427

Journal Publishers: 1 Link
   Thomson Pharma ( 1 )
SID 15824549 - External ID: 01008946

Substance Vendors: 1 Link
   ChemSpider ( 1 )
SID 32469569 - External ID: 13999511
     

2D

3D
Compound ID470745
Molecular Weight377.414803 [g/mol]
Molecular FormulaC21H20FN5O
XLogP3-AA3.2
H-Bond Donor0
H-Bond Acceptor6


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