2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine

C22H28FNO3S — CID 147402305

IUPAC2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCO[C@]2(CCOC2)C1
InChIInChI=1S/C22H28FNO3S/c1-25-19-6-13-28-20(19)14-24-10-7-21(17-2-4-18(23)5-3-17)8-12-27-22(15-21)9-11-26-16-22/h2-6,13,24H,7-12,14-16H2,1H3/t21-,22-/m1/s1
InChIKeyDOZQVIYDLHDOHM-FGZHOGPDSA-N
MW405.54 g/mol
LogP4.28
Rot. Bonds7

About 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine

2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine (PubChem CID 147402305) has the molecular formula C22H28FNO3S and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
PubChem CID147402305
Molecular FormulaC22H28FNO3S
Molecular Weight405.54 g/mol
Exact Mass405.18
IUPAC Name2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCO[C@]2(CCOC2)C1
InChIInChI=1S/C22H28FNO3S/c1-25-19-6-13-28-20(19)14-24-10-7-21(17-2-4-18(23)5-3-17)8-12-27-22(15-21)9-11-26-16-22/h2-6,13,24H,7-12,14-16H2,1H3/t21-,22-/m1/s1
InChIKeyDOZQVIYDLHDOHM-FGZHOGPDSA-N
XLogP4.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine (CID 147402305) is 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine is COc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCO[C@]2(CCOC2)C1.
What is the InChIKey of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
The InChIKey is DOZQVIYDLHDOHM-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28FNO3S/c1-25-19-6-13-28-20(19)14-24-10-7-21(17-2-4-18(23)5-3-17)8-12-27-22(15-21)9-11-26-16-22/h2-6,13,24H,7-12,14-16H2,1H3/t21-,22-/m1/s1.
What are the key properties of 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine has a molecular weight of 405.54 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 147402305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).