N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C24H30F2N2O2S — CID 166628637

IUPACN-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFC1(F)CCc2c(csc2CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)C1
InChIInChI=1S/C24H30F2N2O2S/c25-24(26)5-4-19-18(13-24)15-31-20(19)14-27-10-6-22(21-3-1-2-9-28-21)7-12-30-23(16-22)8-11-29-17-23/h1-3,9,15,27H,4-8,10-14,16-17H2/t22-,23?/m1/s1
InChIKeyHIWZJSZPLJQSIA-WTQRLHSKSA-N
MW448.58 g/mol
LogP4.65
Rot. Bonds6

About N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166628637) has the molecular formula C24H30F2N2O2S and a molecular weight of 448.58 g/mol. Its IUPAC name is N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID166628637
Molecular FormulaC24H30F2N2O2S
Molecular Weight448.58 g/mol
Exact Mass448.20
IUPAC NameN-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFC1(F)CCc2c(csc2CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)C1
InChIInChI=1S/C24H30F2N2O2S/c25-24(26)5-4-19-18(13-24)15-31-20(19)14-27-10-6-22(21-3-1-2-9-28-21)7-12-30-23(16-22)8-11-29-17-23/h1-3,9,15,27H,4-8,10-14,16-17H2/t22-,23?/m1/s1
InChIKeyHIWZJSZPLJQSIA-WTQRLHSKSA-N
XLogP4.65
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.58
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 166628637) is N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is FC1(F)CCc2c(csc2CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)C1.
What is the InChIKey of N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is HIWZJSZPLJQSIA-WTQRLHSKSA-N. The full InChI is InChI=1S/C24H30F2N2O2S/c25-24(26)5-4-19-18(13-24)15-31-20(19)14-27-10-6-22(21-3-1-2-9-28-21)7-12-30-23(16-22)8-11-29-17-23/h1-3,9,15,27H,4-8,10-14,16-17H2/t22-,23?/m1/s1.
What are the key properties of N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 448.58 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,5-difluoro-6,7-dihydro-4H-2-benzothiophen-1-yl)methyl]-2-[(9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166628637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).