(1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane

C23H25F2NO — CID 11003165

IUPAC(1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C23H25F2NO/c1-26-21-10-11-22(26)15-16(14-21)12-13-27-23(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,12,21-23H,10-11,13-15H2,1H3/b16-12-/t21-,22+/m0/s1
InChIKeyOCVGKOKAQNBCSV-BUQGTCPTSA-N
MW369.46 g/mol
LogP5.25
Rot. Bonds5

About (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane

(1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane (PubChem CID 11003165) has the molecular formula C23H25F2NO and a molecular weight of 369.46 g/mol. Its IUPAC name is (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane
PubChem CID11003165
Molecular FormulaC23H25F2NO
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Name(1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIInChI=1S/C23H25F2NO/c1-26-21-10-11-22(26)15-16(14-21)12-13-27-23(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,12,21-23H,10-11,13-15H2,1H3/b16-12-/t21-,22+/m0/s1
InChIKeyOCVGKOKAQNBCSV-BUQGTCPTSA-N
XLogP5.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane (CID 11003165) is (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1C/C(=C/COC(c1ccc(F)cc1)c1ccc(F)cc1)C2.
What is the InChIKey of (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
The InChIKey is OCVGKOKAQNBCSV-BUQGTCPTSA-N. The full InChI is InChI=1S/C23H25F2NO/c1-26-21-10-11-22(26)15-16(14-21)12-13-27-23(17-2-6-19(24)7-3-17)18-4-8-20(25)9-5-18/h2-9,12,21-23H,10-11,13-15H2,1H3/b16-12-/t21-,22+/m0/s1.
What are the key properties of (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane has a molecular weight of 369.46 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[2-[bis(4-fluorophenyl)methoxy]ethylidene]-8-methyl-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11003165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).