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

C23H30FNO2S — CID 129158744

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 Name: 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
• PubChem CID: 129158744
• Molecular Formula: C23H30FNO2S
• Molecular Weight: 403.56 g/mol
• Exact Mass: 403.20
• IUPAC Name: 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
• SMILES: COc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1
• InChI: 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
• InChIKey: HYPZQWYGEJCKIS-JOCHJYFZSA-N
• XLogP: 5.44
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	403.56
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

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).