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CID 45166043

PubChem CID
45166043
Structure
CID 45166043_small.png
Molecular Formula
Status
Non-live
Molecular Weight
466.6 g/mol
Dates
  • Create:
    2010-04-27

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45166043.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[2-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

2.1.2 InChI

InChI=1S/C25H26N2O5S/c1-29-20-9-5-3-7-18(20)21-15-27(14-17-6-2-4-8-19(17)32-21)11-10-26-25(28)24-23-22(16-33-24)30-12-13-31-23/h2-9,16,21H,10-15H2,1H3,(H,26,28)

2.1.3 InChIKey

NCMBNBJLCACADS-UHFFFAOYSA-N

2.1.4 SMILES

COC1=CC=CC=C1C2CN(CC3=CC=CC=C3O2)CCNC(=O)C4=C5C(=CS4)OCCO5

2.2 Molecular Formula

C25H26N2O5S

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
466.6 g/mol
Property Name
XLogP3-AA
Property Value
3.7
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
6
Property Name
Exact Mass
Property Value
466.15624311 g/mol
Property Name
Monoisotopic Mass
Property Value
466.15624311 g/mol
Property Name
Topological Polar Surface Area
Property Value
97.5 A^2
Property Name
Heavy Atom Count
Property Value
33
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
654
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
1
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