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CID 46052970

PubChem CID
46052970
Structure
CID 46052970_small.png
Molecular Formula
Status
Non-live
Molecular Weight
314.36 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46052970.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[6-(1,4-diazepan-1-yl)pyridin-3-yl]-4-fluorobenzamide

2.1.2 InChI

InChI=1S/C17H19FN4O/c18-14-4-2-13(3-5-14)17(23)21-15-6-7-16(20-12-15)22-10-1-8-19-9-11-22/h2-7,12,19H,1,8-11H2,(H,21,23)

2.1.3 InChIKey

ADDUBVPEBGLGAP-UHFFFAOYSA-N

2.1.4 SMILES

C1CNCCN(C1)C2=NC=C(C=C2)NC(=O)C3=CC=C(C=C3)F

2.2 Molecular Formula

C17H19FN4O

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
314.36 g/mol
Property Name
XLogP3-AA
Property Value
1.9
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
3
Property Name
Exact Mass
Property Value
314.15428940 g/mol
Property Name
Monoisotopic Mass
Property Value
314.15428940 g/mol
Property Name
Topological Polar Surface Area
Property Value
57.3 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
387
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