An official website of the United States government

CID 52017935

PubChem CID
52017935
Structure
CID 52017935_small.png
Molecular Formula
Status
Non-live
Molecular Weight
300.28 g/mol
Dates
  • Create:
    2011-05-20

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 52017935.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R)-N-(2-fluorophenyl)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide

2.1.2 InChI

InChI=1S/C16H13FN2O3/c1-16(14(20)18-11-7-3-2-6-10(11)17)15(21)19-12-8-4-5-9-13(12)22-16/h2-9H,1H3,(H,18,20)(H,19,21)/t16-/m0/s1

2.1.3 InChIKey

UVDMSYLHJJXWOQ-INIZCTEOSA-N

2.1.4 SMILES

C[C@@]1(C(=O)NC2=CC=CC=C2O1)C(=O)NC3=CC=CC=C3F

2.2 Molecular Formula

C16H13FN2O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
300.28 g/mol
Property Name
XLogP3-AA
Property Value
2.3
Property Name
Hydrogen Bond Donor Count
Property Value
2
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
300.09102044 g/mol
Property Name
Monoisotopic Mass
Property Value
300.09102044 g/mol
Property Name
Topological Polar Surface Area
Property Value
67.4 A^2
Property Name
Heavy Atom Count
Property Value
22
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
459
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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