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

C20H26FIN2O — CID 87627496

IUPAC1-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)[C@@H]1C2CCC(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/h4-8,11,16-17,19-20H,3,9-10,12-13H2,1-2H3/t16?,17-,19?,20-/m1/s1
InChIKeyWKZUNCRFYGSHDM-LNXHZJMOSA-N
MW456.34 g/mol
LogP5.12
Rot. Bonds6

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

1-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine (PubChem CID 87627496) has the molecular formula C20H26FIN2O and a molecular weight of 456.34 g/mol. Its IUPAC name is 1-[(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 Name1-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
PubChem CID87627496
Molecular FormulaC20H26FIN2O
Molecular Weight456.34 g/mol
Exact Mass456.11
IUPAC Name1-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine
SMILESCCC(=NOC)[C@@H]1C2CCC(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/h4-8,11,16-17,19-20H,3,9-10,12-13H2,1-2H3/t16?,17-,19?,20-/m1/s1
InChIKeyWKZUNCRFYGSHDM-LNXHZJMOSA-N
XLogP5.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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 1-[(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 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) is 1-[(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 1-[(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 1-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine is CCC(=NOC)[C@@H]1C2CCC(C[C@@H]1c1ccc(F)cc1)N2CC=CI.
What is the InChIKey of 1-[(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 WKZUNCRFYGSHDM-LNXHZJMOSA-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/h4-8,11,16-17,19-20H,3,9-10,12-13H2,1-2H3/t16?,17-,19?,20-/m1/s1.
What are the key properties of 1-[(2S,3S)-3-(4-fluorophenyl)-8-(3-iodoprop-2-enyl)-8-azabicyclo[3.2.1]octan-2-yl]-N-methoxypropan-1-imine?
1-[(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, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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 87627496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).