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AZD4747

CAT: 0127-BUP04044-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP04044-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2489226-14-2
Purity
=98%
Smiles
O=C(C=C)N1CCN2CC3=CC(C#CC)=C(C(F)=C3OCC2C1)C=4C(Cl)=CC=CC4O

Chemical Information

(9R,12aR)-AZD4747
CAS Number2489226-14-2
PubChem CID155684119
IUPAC Name1-[(4aR)-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]prop-2-en-1-one
Molecular FormulaC24H22ClFN2O3
Molecular Weight440.9
XLogP4.2
Topological Polar Surface Area53
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count31
Formal Charge0
Complexity752
SMILES
CC#CC1=C(C(=C2C(=C1)CN3CCN(C[C@@H]3CO2)C(=O)C=C)F)C4=C(C=CC=C4Cl)O
InChI
InChI=1S/C24H22ClFN2O3/c1-3-6-15-11-16-12-27-9-10-28(20(30)4-2)13-17(27)14-31-24(16)23(26)21(15)22-18(25)7-5-8-19(22)29/h4-5,7-8,11,17,29H,2,9-10,12-14H2,1H3/t17-/m1/s1
InChIKey
CNQOLVBNICGIJB-QGZVFWFLSA-N
Chemical Structure
2D Structure
2D structure of (9R,12aR)-AZD4747
CAS: 2489226-14-2
CID: 155684119
Formula: C24H22ClFN2O3
MW: 440.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.9
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass440.1302984
Monoisotopic Mass440.1302984
Topological Polar Surface Area53 Ų
Heavy Atom Count31
Formal Charge0
Complexity752
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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