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CID 45939713

PubChem CID
45939713
Structure
CID 45939713_small.png
Molecular Formula
Status
Non-live
Molecular Weight
507.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45939713.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[2-[(4-fluorophenyl)methyl-(furan-2-ylmethyl)amino]-2-oxoethyl]-2-methyl-N-(3-morpholin-4-ylpropyl)benzamide

2.1.2 InChI

InChI=1S/C29H34FN3O4/c1-23-6-2-3-8-27(23)29(35)32(14-5-13-31-15-18-36-19-16-31)22-28(34)33(21-26-7-4-17-37-26)20-24-9-11-25(30)12-10-24/h2-4,6-12,17H,5,13-16,18-22H2,1H3

2.1.3 InChIKey

CSWKHTKRQBLQRF-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC=CC=C1C(=O)N(CCCN2CCOCC2)CC(=O)N(CC3=CC=C(C=C3)F)CC4=CC=CO4

2.2 Molecular Formula

C29H34FN3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
507.6 g/mol
Property Name
XLogP3-AA
Property Value
3.5
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
11
Property Name
Exact Mass
Property Value
507.25333474 g/mol
Property Name
Monoisotopic Mass
Property Value
507.25333474 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.2 A^2
Property Name
Heavy Atom Count
Property Value
37
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
711
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