3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine

C20H26FIN2O — CID 87885576

IUPAC3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
SMILESCON=CCC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2CC=CI
InChIInChI=1S/C20H26FIN2O/c1-25-23-12-2-4-18-19(15-5-7-16(21)8-6-15)14-17-9-10-20(18)24(17)13-3-11-22/h3,5-8,11-12,17-20H,2,4,9-10,13-14H2,1H3/t17?,18-,19+,20?/m0/s1
InChIKeyRLIXQFVWNZVFTK-FUFFSDJGSA-N
MW456.34 g/mol
LogP5.12
Rot. Bonds7

About 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine

3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine (PubChem CID 87885576) has the molecular formula C20H26FIN2O and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine.

Molecular Properties

Compound Name3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
PubChem CID87885576
Molecular FormulaC20H26FIN2O
Molecular Weight456.34 g/mol
Exact Mass456.11
IUPAC Name3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
SMILESCON=CCC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2CC=CI
InChIInChI=1S/C20H26FIN2O/c1-25-23-12-2-4-18-19(15-5-7-16(21)8-6-15)14-17-9-10-20(18)24(17)13-3-11-22/h3,5-8,11-12,17-20H,2,4,9-10,13-14H2,1H3/t17?,18-,19+,20?/m0/s1
InChIKeyRLIXQFVWNZVFTK-FUFFSDJGSA-N
XLogP5.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.34
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
The IUPAC name of 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) is 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine.
What is the SMILES notation for 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
The canonical SMILES for 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine is CON=CCC[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2CC=CI.
What is the InChIKey of 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
The InChIKey is RLIXQFVWNZVFTK-FUFFSDJGSA-N. The full InChI is InChI=1S/C20H26FIN2O/c1-25-23-12-2-4-18-19(15-5-7-16(21)8-6-15)14-17-9-10-20(18)24(17)13-3-11-22/h3,5-8,11-12,17-20H,2,4,9-10,13-14H2,1H3/t17?,18-,19+,20?/m0/s1.
What are the key properties of 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine has a molecular weight of 456.34 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine is sourced from PubChem (CID 87885576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).