N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C22H26F2N2O2 — CID 153079202

IUPACN-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccc(F)c3)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C22H26F2N2O2/c23-18-3-1-2-17(12-18)13-25-9-6-21(20-5-4-19(24)14-26-20)7-11-28-22(15-21)8-10-27-16-22/h1-5,12,14,25H,6-11,13,15-16H2/t21-,22-/m1/s1
InChIKeyVMXUKMKIISVLGY-FGZHOGPDSA-N
MW388.46 g/mol
LogP3.75
Rot. Bonds6

About N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 153079202) has the molecular formula C22H26F2N2O2 and a molecular weight of 388.46 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID153079202
Molecular FormulaC22H26F2N2O2
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC NameN-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc([C@]2(CCNCc3cccc(F)c3)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C22H26F2N2O2/c23-18-3-1-2-17(12-18)13-25-9-6-21(20-5-4-19(24)14-26-20)7-11-28-22(15-21)8-10-27-16-22/h1-5,12,14,25H,6-11,13,15-16H2/t21-,22-/m1/s1
InChIKeyVMXUKMKIISVLGY-FGZHOGPDSA-N
XLogP3.75
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 153079202) is N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is Fc1ccc([C@]2(CCNCc3cccc(F)c3)CCO[C@]3(CCOC3)C2)nc1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is VMXUKMKIISVLGY-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H26F2N2O2/c23-18-3-1-2-17(12-18)13-25-9-6-21(20-5-4-19(24)14-26-20)7-11-28-22(15-21)8-10-27-16-22/h1-5,12,14,25H,6-11,13,15-16H2/t21-,22-/m1/s1.
What are the key properties of N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 388.46 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 153079202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).