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1-[4-(7,13-Dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone

PubChem CID
18715382
Structure
1-[4-(7,13-Dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone_small.png
1-[4-(7,13-Dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL10981
  • SCHEMBL8878419
  • BDBM50281830
  • 1-[4-(4,8-Dichloro-5,6-dihydro-benzo[5,6]cyclohepta[1,2-b]pyridin-11-ylidene)-piperidin-1-yl]-ethanone
Molecular Weight
387.3 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2007-12-04
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[4-(7,13-Dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[4-(7,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-ylidene)piperidin-1-yl]ethanone
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C21H20Cl2N2O/c1-13(26)25-10-7-14(8-11-25)20-17-5-3-16(22)12-15(17)2-4-18-19(23)6-9-24-21(18)20/h3,5-6,9,12H,2,4,7-8,10-11H2,1H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

RLBDKTYGOAMAQN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CC(=O)N1CCC(=C2C3=C(CCC4=C(C=CN=C42)Cl)C=C(C=C3)Cl)CC1
Computed by OEChem 2.3.0 (PubChem release 2021.10.14)

2.2 Molecular Formula

C21H20Cl2N2O
Computed by PubChem 2.2 (PubChem release 2021.10.14)

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
387.3 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
386.0952687 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
386.0952687 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
33.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
26
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
568
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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
0
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 2021.10.14)

5 Patents

5.1 Depositor-Supplied Patent Identifiers

5.2 WIPO PATENTSCOPE

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS