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1-(2-(azepan-1-yl)ethyl)-3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)urea

PubChem CID
44424185
Structure
1-(2-(azepan-1-yl)ethyl)-3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)urea_small.png
1-(2-(azepan-1-yl)ethyl)-3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)urea_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL439013
  • SCHEMBL14266040
  • BDBM50215572
  • 1-(2-(azepan-1-yl)ethyl)-3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)urea
Molecular Weight
509.1 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
1-(2-(azepan-1-yl)ethyl)-3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)urea.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[2-(azepan-1-yl)ethyl]-3-(3-chloro-4-fluorophenyl)-1-[(3R,6S)-6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]urea
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C29H34ClFN4O/c30-26-18-24(8-9-27(26)31)33-28(36)35(15-14-34-12-3-1-2-4-13-34)25-10-11-29(19-23(29)17-25)22-7-5-6-21(16-22)20-32/h5-9,16,18,23,25H,1-4,10-15,17,19H2,(H,33,36)/t23?,25-,29-/m1/s1
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

GHFDPFRZZCLUFP-NXRLCEILSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C1CCCN(CC1)CCN([C@@H]2CC[C@@]3(CC3C2)C4=CC=CC(=C4)C#N)C(=O)NC5=CC(=C(C=C5)F)Cl
Computed by OEChem 2.1.5 (PubChem release 2019.06.18)

2.2 Molecular Formula

C29H34ClFN4O
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Pharos Ligand 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
509.1 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
6
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
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
508.2405176 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
508.2405176 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
59.4Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
810
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
2
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 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

5.3 Chemical Co-Occurrences in Patents

5.4 Chemical-Disease Co-Occurrences in Patents

5.5 Chemical-Gene Co-Occurrences in Patents

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

  1. ChEMBL
    LICENSE
    Access to the web interface of ChEMBL is made under the EBI's Terms of Use (http://www.ebi.ac.uk/Information/termsofuse.html). The ChEMBL data is made available on a Creative Commons Attribution-Share Alike 3.0 Unported License (http://creativecommons.org/licenses/by-sa/3.0/).
    http://www.ebi.ac.uk/Information/termsofuse.html
  2. Pharos
    LICENSE
    Data accessed from Pharos and TCRD is publicly available from the primary sources listed above. Please respect their individual licenses regarding proper use and redistribution.
    https://pharos.nih.gov/about
    1-(2-(azepan-1-yl)ethyl)-3-(3-chloro-4-fluorophenyl)-1-((3R,6S)-6-(3-cyanophenyl)bicyclo[4.1.0]heptan-3-yl)urea
    https://pharos.nih.gov/ligands/SRYZKD3U2T3K
  3. PubChem
  4. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
  5. PATENTSCOPE (WIPO)
CONTENTS