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CID 53317767

PubChem CID
53317767
Structure
CID 53317767_small.png
Molecular Formula
Status
Non-live
Molecular Weight
495.6 g/mol
Dates
  • Create:
    2011-08-19

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 53317767.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[2-[2-[3-(2H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate

2.1.2 InChI

InChI=1S/C29H38FN3O3/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26/h5-6,8-9,11-12,18,20,26,28H,7,10,13-17,19H2,1-4H3

2.1.3 InChIKey

VAUNPLJVKPLDPO-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)C1C2=C(CCC1(CCN(C)CCCC3N=C4C=CC=CC4=N3)OC(=O)COC)C=C(C=C2)F

2.2 Molecular Formula

C29H38FN3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
495.6 g/mol
Property Name
XLogP3-AA
Property Value
4.6
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Property Name
Rotatable Bond Count
Property Value
12
Property Name
Exact Mass
Property Value
495.28972024 g/mol
Property Name
Monoisotopic Mass
Property Value
495.28972024 g/mol
Property Name
Topological Polar Surface Area
Property Value
63.5 A^2
Property Name
Heavy Atom Count
Property Value
36
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
870
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
2
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