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CID 46053217

PubChem CID
46053217
Structure
CID 46053217_small.png
Molecular Formula
Status
Non-live
Molecular Weight
398.9 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46053217.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-chloro-N-[6-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]pyridin-3-yl]benzamide

2.1.2 InChI

InChI=1S/C21H23ClN4O2/c22-17-6-4-15(5-7-17)20(27)24-18-8-9-19(23-14-18)25-10-1-11-26(13-12-25)21(28)16-2-3-16/h4-9,14,16H,1-3,10-13H2,(H,24,27)

2.1.3 InChIKey

LZOLMCCIZFZOQC-UHFFFAOYSA-N

2.1.4 SMILES

C1CN(CCN(C1)C(=O)C2CC2)C3=NC=C(C=C3)NC(=O)C4=CC=C(C=C4)Cl

2.2 Molecular Formula

C21H23ClN4O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
398.9 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
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
398.1509537 g/mol
Property Name
Monoisotopic Mass
Property Value
398.1509537 g/mol
Property Name
Topological Polar Surface Area
Property Value
65.5 A^2
Property Name
Heavy Atom Count
Property Value
28
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
563
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