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1G244

CAT: 0127-BUP06126-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP06126-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
847928-32-9
Purity
=98%
Smiles
N[C@@H](CC(=O)N1CCN(CC1)C(c1ccc(F)cc1)c1ccc(F)cc1)C(=O)N1Cc2ccccc2C1

Chemical Information

1G244
CAS Number847928-32-9
PubChem CID56658139
IUPAC Name(2S)-2-amino-4-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-1-(1,3-dihydroisoindol-2-yl)butane-1,4-dione
Molecular FormulaC29H30F2N4O2
Molecular Weight504.6
XLogP2.5
Topological Polar Surface Area69.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity740
SMILES
C1CN(CCN1C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)C(=O)C[C@@H](C(=O)N4CC5=CC=CC=C5C4)N
InChI
InChI=1S/C29H30F2N4O2/c30-24-9-5-20(6-10-24)28(21-7-11-25(31)12-8-21)34-15-13-33(14-16-34)27(36)17-26(32)29(37)35-18-22-3-1-2-4-23(22)19-35/h1-12,26,28H,13-19,32H2/t26-/m0/s1
InChIKey
ZKIQFLSGMMYCGS-SANMLTNESA-N
Chemical Structure
2D Structure
2D structure of 1G244
CAS: 847928-32-9
CID: 56658139
Formula: C29H30F2N4O2
MW: 504.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight504.6
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass504.23368254
Monoisotopic Mass504.23368254
Topological Polar Surface Area69.9 Ų
Heavy Atom Count37
Formal Charge0
Complexity740
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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