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CID 44780812

PubChem CID
44780812
Structure
CID 44780812_small.png
Molecular Formula
Status
Non-live
Molecular Weight
356.4 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44780812.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 2-[2-(2-fluoro-5-methylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-7-carboxylate

2.1.2 InChI

InChI=1S/C20H21FN2O3/c1-13-3-6-17(21)18(9-13)22-19(24)12-23-8-7-14-4-5-15(20(25)26-2)10-16(14)11-23/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,22,24)

2.1.3 InChIKey

SLVPYSXKFJYYOW-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)F)NC(=O)CN2CCC3=C(C2)C=C(C=C3)C(=O)OC

2.2 Molecular Formula

C20H21FN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
356.4 g/mol
Property Name
XLogP3-AA
Property Value
3
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
356.15362070 g/mol
Property Name
Monoisotopic Mass
Property Value
356.15362070 g/mol
Property Name
Topological Polar Surface Area
Property Value
58.6 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
515
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