2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine

C23H30FNO2S — CID 129158744

IUPAC2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1
InChIInChI=1S/C23H30FNO2S/c1-26-20-8-15-28-21(20)16-25-13-11-22(18-4-6-19(24)7-5-18)12-14-27-23(17-22)9-2-3-10-23/h4-8,15,25H,2-3,9-14,16-17H2,1H3/t22-/m1/s1
InChIKeyHYPZQWYGEJCKIS-JOCHJYFZSA-N
MW403.56 g/mol
LogP5.44
Rot. Bonds7

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

2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine (PubChem CID 129158744) has the molecular formula C23H30FNO2S and a molecular weight of 403.56 g/mol. Its IUPAC name is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
PubChem CID129158744
Molecular FormulaC23H30FNO2S
Molecular Weight403.56 g/mol
Exact Mass403.20
IUPAC Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1
InChIInChI=1S/C23H30FNO2S/c1-26-20-8-15-28-21(20)16-25-13-11-22(18-4-6-19(24)7-5-18)12-14-27-23(17-22)9-2-3-10-23/h4-8,15,25H,2-3,9-14,16-17H2,1H3/t22-/m1/s1
InChIKeyHYPZQWYGEJCKIS-JOCHJYFZSA-N
XLogP5.44
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.44
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 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine (CID 129158744) is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine is COc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1.
What is the InChIKey of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
The InChIKey is HYPZQWYGEJCKIS-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30FNO2S/c1-26-20-8-15-28-21(20)16-25-13-11-22(18-4-6-19(24)7-5-18)12-14-27-23(17-22)9-2-3-10-23/h4-8,15,25H,2-3,9-14,16-17H2,1H3/t22-/m1/s1.
What are the key properties of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine?
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine has a molecular weight of 403.56 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 129158744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).