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tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate

PubChem CID
44391032
Structure
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate_small.png
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL182050
  • BDBM50410115
Molecular Weight
513.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

tert-butyl 1-[2-[di(propan-2-yl)amino]ethylcarbamoyl]-6-(3-fluorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C29H40FN3O4/c1-19(2)32(20(3)4)16-14-31-27(34)26-25-12-11-24(36-23-10-8-9-22(30)18-23)17-21(25)13-15-33(26)28(35)37-29(5,6)7/h8-12,17-20,26H,13-16H2,1-7H3,(H,31,34)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WDFDGFCIBCYBLV-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C)N(CCNC(=O)C1C2=C(CCN1C(=O)OC(C)(C)C)C=C(C=C2)OC3=CC(=CC=C3)F)C(C)C
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C29H40FN3O4
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
513.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.5
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
513.30028493 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
513.30028493 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
71.1Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
37
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
748
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 PFAS and Fluorinated Organic Compounds in PubChem

7.3 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS