1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine

C20H26FIN2O — CID 91175656

IUPAC1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine
SMILESCCC(NOC)=C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2CC=CI
InChIInChI=1S/C20H26FIN2O/c1-3-18(23-25-2)20-17(14-5-7-15(21)8-6-14)13-16-9-10-19(20)24(16)12-4-11-22/h4-8,11,16-17,19,23H,3,9-10,12-13H2,1-2H3/t16?,17-,19?/m1/s1
InChIKeyZZQYVBNDJJDOCR-TVRKMHQQSA-N
MW456.34 g/mol
LogP4.91
Rot. Bonds6

About 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine

1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine (PubChem CID 91175656) has the molecular formula C20H26FIN2O and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine.

Molecular Properties

Compound Name1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine
PubChem CID91175656
Molecular FormulaC20H26FIN2O
Molecular Weight456.34 g/mol
Exact Mass456.11
IUPAC Name1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine
SMILESCCC(NOC)=C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2CC=CI
InChIInChI=1S/C20H26FIN2O/c1-3-18(23-25-2)20-17(14-5-7-15(21)8-6-14)13-16-9-10-19(20)24(16)12-4-11-22/h4-8,11,16-17,19,23H,3,9-10,12-13H2,1-2H3/t16?,17-,19?/m1/s1
InChIKeyZZQYVBNDJJDOCR-TVRKMHQQSA-N
XLogP4.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine with MolForge

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Related Compounds

[3-(4-Fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methanamine
CID 68931831
1-[3-(4-Fluoro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-propan-1-one O-methyl-oxime
CID 86590496
1-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87627496
1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679139
1-[(1S,2S,3S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679617
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679700
1-[(1S,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87679701
1-[(1S,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87680091
1-[(1R,2S,3R)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87680690
1-[(1R,2S,3S)-3-(4-fluorophenyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87682896
1-[(1R,2S,3S)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87683481
3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
CID 87885576

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
The IUPAC name of 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine (CID 91175656) is 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine.
What is the SMILES notation for 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
The canonical SMILES for 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine is CCC(NOC)=C1C2CCC(C[C@@H]1c1ccc(F)cc1)N2CC=CI.
What is the InChIKey of 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
The InChIKey is ZZQYVBNDJJDOCR-TVRKMHQQSA-N. The full InChI is InChI=1S/C20H26FIN2O/c1-3-18(23-25-2)20-17(14-5-7-15(21)8-6-14)13-16-9-10-19(20)24(16)12-4-11-22/h4-8,11,16-17,19,23H,3,9-10,12-13H2,1-2H3/t16?,17-,19?/m1/s1.
What are the key properties of 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine?
1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine has a molecular weight of 456.34 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-ylidene]-N-methoxypropan-1-amine is sourced from PubChem (CID 91175656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).