N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine

C18H26ClFN2 — CID 70690421

IUPACN-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine
SMILESCN(CC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H26ClFN2/c1-21(10-9-20)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)2/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1/i20-1
InChIKeyUWGODAMEDSNNHJ-AXTKMDLGSA-N
MW323.87 g/mol
LogP3.81
Rot. Bonds5

About N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine

N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine (PubChem CID 70690421) has the molecular formula C18H26ClFN2 and a molecular weight of 323.87 g/mol. Its IUPAC name is N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine.

Molecular Properties

Compound NameN-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine
PubChem CID70690421
Molecular FormulaC18H26ClFN2
Molecular Weight323.87 g/mol
Exact Mass323.18
IUPAC NameN-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine
SMILESCN(CC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C18H26ClFN2/c1-21(10-9-20)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)2/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1/i20-1
InChIKeyUWGODAMEDSNNHJ-AXTKMDLGSA-N
XLogP3.81
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine?
The IUPAC name of N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine (CID 70690421) is N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine.
What is the SMILES notation for N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine?
The canonical SMILES for N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine is CN(CC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C.
What is the InChIKey of N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine?
The InChIKey is UWGODAMEDSNNHJ-AXTKMDLGSA-N. The full InChI is InChI=1S/C18H26ClFN2/c1-21(10-9-20)12-17-16(13-3-5-14(19)6-4-13)11-15-7-8-18(17)22(15)2/h3-6,15-18H,7-12H2,1-2H3/t15-,16+,17-,18+/m0/s1/i20-1.
What are the key properties of N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine?
N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine has a molecular weight of 323.87 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(18F)fluoro-N-methylethanamine is sourced from PubChem (CID 70690421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).