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PARP7-IN-15

CAT: 0607-BA4389-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA4389-1Size:1 mg
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CAS Number
2819998-97-3
Molecular Formula
C23H24F6N6O4
Molecular Weight
562.46
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Parp7-IN-15
CAS Number2819998-97-3
PubChem CID167242318
IUPAC Name4-[(2S)-2-[[3-oxo-3-[(10S)-5-(trifluoromethyl)-8-oxa-1,3,12-triazatricyclo[8.4.0.02,7]tetradeca-2(7),3,5-trien-12-yl]propoxy]methyl]azetidin-1-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
Molecular FormulaC23H24F6N6O4
Molecular Weight562.5
XLogP1.5
Topological Polar Surface Area99.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Heavy Atom Count39
Formal Charge0
Complexity1020
SMILES
C1CN([C@@H]1COCCC(=O)N2CCN3[C@@H](C2)COC4=C3N=CC(=C4)C(F)(F)F)C5=C(C(=O)NN=C5)C(F)(F)F
InChI
InChI=1S/C23H24F6N6O4/c24-22(25,26)13-7-17-20(30-8-13)35-5-4-33(10-15(35)12-39-17)18(36)2-6-38-11-14-1-3-34(14)16-9-31-32-21(37)19(16)23(27,28)29/h7-9,14-15H,1-6,10-12H2,(H,32,37)/t14-,15-/m0/s1
InChIKey
BANSZVBMEHYKAV-GJZGRUSLSA-N
Chemical Structure
2D Structure
2D structure of Parp7-IN-15
CAS: 2819998-97-3
CID: 167242318
Formula: C23H24F6N6O4
MW: 562.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight562.5
XLogP31.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count6
Exact Mass562.17632224
Monoisotopic Mass562.17632224
Topological Polar Surface Area99.6 Ų
Heavy Atom Count39
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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