2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

C27H26F2N2O — CID 46878909

IUPAC2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESFc1cccc(C2NC(c3cccc(F)c3)C3CCCC2C3=NOCc2ccccc2)c1
InChIInChI=1S/C27H26F2N2O/c28-21-11-4-9-19(15-21)25-23-13-6-14-24(26(30-25)20-10-5-12-22(29)16-20)27(23)31-32-17-18-7-2-1-3-8-18/h1-5,7-12,15-16,23-26,30H,6,13-14,17H2
InChIKeyRARMFLMCRQIWII-UHFFFAOYSA-N
MW432.51 g/mol
LogP6.34
Rot. Bonds5

About 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine

2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (PubChem CID 46878909) has the molecular formula C27H26F2N2O and a molecular weight of 432.51 g/mol. Its IUPAC name is 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.

Molecular Properties

Compound Name2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
PubChem CID46878909
Molecular FormulaC27H26F2N2O
Molecular Weight432.51 g/mol
Exact Mass432.20
IUPAC Name2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine
SMILESFc1cccc(C2NC(c3cccc(F)c3)C3CCCC2C3=NOCc2ccccc2)c1
InChIInChI=1S/C27H26F2N2O/c28-21-11-4-9-19(15-21)25-23-13-6-14-24(26(30-25)20-10-5-12-22(29)16-20)27(23)31-32-17-18-7-2-1-3-8-18/h1-5,7-12,15-16,23-26,30H,6,13-14,17H2
InChIKeyRARMFLMCRQIWII-UHFFFAOYSA-N
XLogP6.34
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The IUPAC name of 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine (CID 46878909) is 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine.
What is the SMILES notation for 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The canonical SMILES for 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is Fc1cccc(C2NC(c3cccc(F)c3)C3CCCC2C3=NOCc2ccccc2)c1.
What is the InChIKey of 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
The InChIKey is RARMFLMCRQIWII-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N2O/c28-21-11-4-9-19(15-21)25-23-13-6-14-24(26(30-25)20-10-5-12-22(29)16-20)27(23)31-32-17-18-7-2-1-3-8-18/h1-5,7-12,15-16,23-26,30H,6,13-14,17H2.
What are the key properties of 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine?
2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine has a molecular weight of 432.51 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(3-fluorophenyl)-N-phenylmethoxy-3-azabicyclo[3.3.1]nonan-9-imine is sourced from PubChem (CID 46878909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).