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CID 44770449

PubChem CID
44770449
Structure
CID 44770449_small.png
Molecular Formula
Status
Non-live
Molecular Weight
416.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44770449.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-(2,4-difluorophenyl)-2-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)acetamide

2.1.2 InChI

InChI=1S/C22H22F2N2O4/c1-29-15-3-4-16-19(27)12-22(30-20(16)11-15)6-8-26(9-7-22)13-21(28)25-18-5-2-14(23)10-17(18)24/h2-5,10-11H,6-9,12-13H2,1H3,(H,25,28)

2.1.3 InChIKey

XUEKZEVGQYAIQT-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC2=C(C=C1)C(=O)CC3(O2)CCN(CC3)CC(=O)NC4=C(C=C(C=C4)F)F

2.2 Molecular Formula

C22H22F2N2O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
416.4 g/mol
Property Name
XLogP3-AA
Property Value
2.9
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
416.15476351 g/mol
Property Name
Monoisotopic Mass
Property Value
416.15476351 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.9 A^2
Property Name
Heavy Atom Count
Property Value
30
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
641
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS