2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one

C20H19Cl2NO — CID 91327532

IUPAC2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CCCC1C(c1cccc(Cl)c1)NC2c1cccc(Cl)c1
InChIInChI=1S/C20H19Cl2NO/c21-14-6-1-4-12(10-14)18-16-8-3-9-17(20(16)24)19(23-18)13-5-2-7-15(22)11-13/h1-2,4-7,10-11,16-19,23H,3,8-9H2
InChIKeyCSOCRJCPJFFQFG-UHFFFAOYSA-N
MW360.28 g/mol
LogP5.36
Rot. Bonds2

About 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one

2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one (PubChem CID 91327532) has the molecular formula C20H19Cl2NO and a molecular weight of 360.28 g/mol. Its IUPAC name is 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one.

Molecular Properties

Compound Name2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
PubChem CID91327532
Molecular FormulaC20H19Cl2NO
Molecular Weight360.28 g/mol
Exact Mass359.08
IUPAC Name2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one
SMILESO=C1C2CCCC1C(c1cccc(Cl)c1)NC2c1cccc(Cl)c1
InChIInChI=1S/C20H19Cl2NO/c21-14-6-1-4-12(10-14)18-16-8-3-9-17(20(16)24)19(23-18)13-5-2-7-15(22)11-13/h1-2,4-7,10-11,16-19,23H,3,8-9H2
InChIKeyCSOCRJCPJFFQFG-UHFFFAOYSA-N
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.28
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The IUPAC name of 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one (CID 91327532) is 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one.
What is the SMILES notation for 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The canonical SMILES for 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one is O=C1C2CCCC1C(c1cccc(Cl)c1)NC2c1cccc(Cl)c1.
What is the InChIKey of 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
The InChIKey is CSOCRJCPJFFQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO/c21-14-6-1-4-12(10-14)18-16-8-3-9-17(20(16)24)19(23-18)13-5-2-7-15(22)11-13/h1-2,4-7,10-11,16-19,23H,3,8-9H2.
What are the key properties of 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one?
2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one has a molecular weight of 360.28 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-chlorophenyl)-3-azabicyclo[3.3.1]nonan-9-one is sourced from PubChem (CID 91327532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).