2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine

C24H31FN2O2S — CID 155054285

IUPAC2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3scc4c3CCCC4)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C24H31FN2O2S/c25-19-5-6-22(27-13-19)23(8-12-29-24(16-23)9-11-28-17-24)7-10-26-14-21-20-4-2-1-3-18(20)15-30-21/h5-6,13,15,26H,1-4,7-12,14,16-17H2/t23-,24-/m1/s1
InChIKeyNWKQIRFWSXKXHI-DNQXCXABSA-N
MW430.59 g/mol
LogP4.55
Rot. Bonds6

About 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine

2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine (PubChem CID 155054285) has the molecular formula C24H31FN2O2S and a molecular weight of 430.59 g/mol. Its IUPAC name is 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine
PubChem CID155054285
Molecular FormulaC24H31FN2O2S
Molecular Weight430.59 g/mol
Exact Mass430.21
IUPAC Name2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine
SMILESFc1ccc([C@]2(CCNCc3scc4c3CCCC4)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C24H31FN2O2S/c25-19-5-6-22(27-13-19)23(8-12-29-24(16-23)9-11-28-17-24)7-10-26-14-21-20-4-2-1-3-18(20)15-30-21/h5-6,13,15,26H,1-4,7-12,14,16-17H2/t23-,24-/m1/s1
InChIKeyNWKQIRFWSXKXHI-DNQXCXABSA-N
XLogP4.55
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?
The IUPAC name of 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine (CID 155054285) is 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine.
What is the SMILES notation for 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?
The canonical SMILES for 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine is Fc1ccc([C@]2(CCNCc3scc4c3CCCC4)CCO[C@]3(CCOC3)C2)nc1.
What is the InChIKey of 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?
The InChIKey is NWKQIRFWSXKXHI-DNQXCXABSA-N. The full InChI is InChI=1S/C24H31FN2O2S/c25-19-5-6-22(27-13-19)23(8-12-29-24(16-23)9-11-28-17-24)7-10-26-14-21-20-4-2-1-3-18(20)15-30-21/h5-6,13,15,26H,1-4,7-12,14,16-17H2/t23-,24-/m1/s1.
What are the key properties of 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine?
2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine has a molecular weight of 430.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,9R)-9-(5-fluoro-2-pyridinyl)-2,6-dioxaspiro[4.5]decan-9-yl]-N-(4,5,6,7-tetrahydro-2-benzothiophen-1-ylmethyl)ethanamine is sourced from PubChem (CID 155054285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).