An official website of the United States government

CID 46059180

PubChem CID
46059180
Structure
CID 46059180_small.png
Molecular Formula
Status
Non-live
Molecular Weight
519.6 g/mol
Dates
  • Create:
    2010-06-22

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 46059180.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[1-(3-fluorophenyl)-7-[[5-(4-methylpiperazine-1-carbonyl)furan-2-yl]methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one

2.1.2 InChI

InChI=1S/C30H34FN3O4/c1-20(2)29(35)34-12-11-21-7-8-24(18-26(21)28(34)22-5-4-6-23(31)17-22)37-19-25-9-10-27(38-25)30(36)33-15-13-32(3)14-16-33/h4-10,17-18,20,28H,11-16,19H2,1-3H3

2.1.3 InChIKey

PEEWXEHWHSGYEN-UHFFFAOYSA-N

2.1.4 SMILES

CC(C)C(=O)N1CCC2=C(C1C3=CC(=CC=C3)F)C=C(C=C2)OCC4=CC=C(O4)C(=O)N5CCN(CC5)C

2.2 Molecular Formula

C30H34FN3O4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
519.6 g/mol
Property Name
XLogP3-AA
Property Value
4.3
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
519.25333474 g/mol
Property Name
Monoisotopic Mass
Property Value
519.25333474 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.2 A^2
Property Name
Heavy Atom Count
Property Value
38
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
819
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
1
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