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

C20H30ClFN2O — CID 70690423

IUPACN-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(2-(18F)fluoroethoxy)-N-methylethanamine
SMILESCN(CCOCC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C20H30ClFN2O/c1-23(10-12-25-11-9-22)14-19-18(15-3-5-16(21)6-4-15)13-17-7-8-20(19)24(17)2/h3-6,17-20H,7-14H2,1-2H3/t17-,18+,19-,20+/m0/s1/i22-1
InChIKeyKBXQOGFSLYHIJB-HXANBQKFSA-N
MW367.93 g/mol
LogP3.82
Rot. Bonds8

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

N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(2-(18F)fluoroethoxy)-N-methylethanamine (PubChem CID 70690423) has the molecular formula C20H30ClFN2O and a molecular weight of 367.93 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-(2-(18F)fluoroethoxy)-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-(2-(18F)fluoroethoxy)-N-methylethanamine
PubChem CID70690423
Molecular FormulaC20H30ClFN2O
Molecular Weight367.93 g/mol
Exact Mass367.21
IUPAC NameN-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(2-(18F)fluoroethoxy)-N-methylethanamine
SMILESCN(CCOCC[18F])C[C@H]1[C@@H](c2ccc(Cl)cc2)C[C@@H]2CC[C@H]1N2C
InChIInChI=1S/C20H30ClFN2O/c1-23(10-12-25-11-9-22)14-19-18(15-3-5-16(21)6-4-15)13-17-7-8-20(19)24(17)2/h3-6,17-20H,7-14H2,1-2H3/t17-,18+,19-,20+/m0/s1/i22-1
InChIKeyKBXQOGFSLYHIJB-HXANBQKFSA-N
XLogP3.82
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.93
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(2-(18F)fluoroethoxy)-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-(2-(18F)fluoroethoxy)-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-(2-(18F)fluoroethoxy)-N-methylethanamine (CID 70690423) is N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(2-(18F)fluoroethoxy)-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-(2-(18F)fluoroethoxy)-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-(2-(18F)fluoroethoxy)-N-methylethanamine is CN(CCOCC[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-(2-(18F)fluoroethoxy)-N-methylethanamine?
The InChIKey is KBXQOGFSLYHIJB-HXANBQKFSA-N. The full InChI is InChI=1S/C20H30ClFN2O/c1-23(10-12-25-11-9-22)14-19-18(15-3-5-16(21)6-4-15)13-17-7-8-20(19)24(17)2/h3-6,17-20H,7-14H2,1-2H3/t17-,18+,19-,20+/m0/s1/i22-1.
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-(2-(18F)fluoroethoxy)-N-methylethanamine?
N-[[(1R,2R,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl]-2-(2-(18F)fluoroethoxy)-N-methylethanamine has a molecular weight of 367.93 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2-(18F)fluoroethoxy)-N-methylethanamine is sourced from PubChem (CID 70690423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).