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

C23H30FNOS — CID 129158658

IUPAC2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1
InChIInChI=1S/C23H30FNOS/c1-18-8-15-27-21(18)16-25-13-11-22(19-4-6-20(24)7-5-19)12-14-26-23(17-22)9-2-3-10-23/h4-8,15,25H,2-3,9-14,16-17H2,1H3/t22-/m1/s1
InChIKeyZSHBOECYLUOVRN-JOCHJYFZSA-N
MW387.56 g/mol
LogP5.74
Rot. Bonds6

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

2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine (PubChem CID 129158658) has the molecular formula C23H30FNOS and a molecular weight of 387.56 g/mol. Its IUPAC name is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
PubChem CID129158658
Molecular FormulaC23H30FNOS
Molecular Weight387.56 g/mol
Exact Mass387.20
IUPAC Name2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
SMILESCc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCOC2(CCCC2)C1
InChIInChI=1S/C23H30FNOS/c1-18-8-15-27-21(18)16-25-13-11-22(19-4-6-20(24)7-5-19)12-14-26-23(17-22)9-2-3-10-23/h4-8,15,25H,2-3,9-14,16-17H2,1H3/t22-/m1/s1
InChIKeyZSHBOECYLUOVRN-JOCHJYFZSA-N
XLogP5.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.56
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-methylthiophen-2-yl)methyl]ethanamine?
The IUPAC name of 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine (CID 129158658) is 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine?
The canonical SMILES for 2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine is Cc1ccsc1CNCC[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-methylthiophen-2-yl)methyl]ethanamine?
The InChIKey is ZSHBOECYLUOVRN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30FNOS/c1-18-8-15-27-21(18)16-25-13-11-22(19-4-6-20(24)7-5-19)12-14-26-23(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-methylthiophen-2-yl)methyl]ethanamine?
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine has a molecular weight of 387.56 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylthiophen-2-yl)methyl]ethanamine is sourced from PubChem (CID 129158658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).