3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C23H27FN2OS — CID 45197267

IUPAC3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2)c1
InChIInChI=1S/C23H27FN2OS/c24-21-6-4-19(5-7-21)14-25-10-2-8-23(17-25)9-11-26(18-23)15-22-13-20(16-28-22)3-1-12-27/h4-7,13,16,27H,2,8-12,14-15,17-18H2
InChIKeyJRACYCPBEDKEQM-UHFFFAOYSA-N
MW398.55 g/mol
LogP3.72
Rot. Bonds4

About 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 45197267) has the molecular formula C23H27FN2OS and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID45197267
Molecular FormulaC23H27FN2OS
Molecular Weight398.55 g/mol
Exact Mass398.18
IUPAC Name3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2)c1
InChIInChI=1S/C23H27FN2OS/c24-21-6-4-19(5-7-21)14-25-10-2-8-23(17-25)9-11-26(18-23)15-22-13-20(16-28-22)3-1-12-27/h4-7,13,16,27H,2,8-12,14-15,17-18H2
InChIKeyJRACYCPBEDKEQM-UHFFFAOYSA-N
XLogP3.72
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 45197267) is 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCC3(CCCN(Cc4ccc(F)cc4)C3)C2)c1.
What is the InChIKey of 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is JRACYCPBEDKEQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2OS/c24-21-6-4-19(5-7-21)14-25-10-2-8-23(17-25)9-11-26(18-23)15-22-13-20(16-28-22)3-1-12-27/h4-7,13,16,27H,2,8-12,14-15,17-18H2.
What are the key properties of 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 398.55 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[9-[(4-fluorophenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 45197267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).