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RBN-3143

CAT: 0607-BA4362-5.1Size: 1 mL (10 mM in DMSO)Dry Ice: NoHazardous: No
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CAT#:0607-BA4362-5.1Size:1 mL (10 mM in DMSO)
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2360853-16-1
Form
A solid
Molecular Formula
C22H28FN3O4S
Molecular Weight
449.54
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

CID 138697188
CAS Number2360853-16-1
PubChem CID138697188
IUPAC Name7-[(1-acetylpiperidin-4-yl)methoxy]-5-fluoro-2-(oxan-4-ylsulfanylmethyl)-3H-quinazolin-4-one
Molecular FormulaC22H28FN3O4S
Molecular Weight449.5
XLogP2.1
Topological Polar Surface Area106
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Heavy Atom Count31
Formal Charge0
Complexity680
SMILES
CC(=O)N1CCC(CC1)COC2=CC3=C(C(=C2)F)C(=O)NC(=N3)CSC4CCOCC4
InChI
InChI=1S/C22H28FN3O4S/c1-14(27)26-6-2-15(3-7-26)12-30-16-10-18(23)21-19(11-16)24-20(25-22(21)28)13-31-17-4-8-29-9-5-17/h10-11,15,17H,2-9,12-13H2,1H3,(H,24,25,28)
InChIKey
LLXIEISWIFSUBQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of CID 138697188
CAS: 2360853-16-1
CID: 138697188
Formula: C22H28FN3O4S
MW: 449.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight449.5
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count6
Exact Mass449.17845572
Monoisotopic Mass449.17845572
Topological Polar Surface Area106 Ų
Heavy Atom Count31
Formal Charge0
Complexity680
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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