1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone

C24H29FN2O2 — CID 91924993

IUPAC1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CN(Cc1ccccc1)CC2CO
InChIInChI=1S/C24H29FN2O2/c25-22-8-6-19(7-9-22)14-23(29)27-12-10-24(11-13-27)18-26(16-21(24)17-28)15-20-4-2-1-3-5-20/h1-9,21,28H,10-18H2
InChIKeySJUMHUOFYAYKDG-UHFFFAOYSA-N
MW396.51 g/mol
LogP3.10
Rot. Bonds5

About 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone

1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 91924993) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone
PubChem CID91924993
Molecular FormulaC24H29FN2O2
Molecular Weight396.51 g/mol
Exact Mass396.22
IUPAC Name1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)cc1)N1CCC2(CC1)CN(Cc1ccccc1)CC2CO
InChIInChI=1S/C24H29FN2O2/c25-22-8-6-19(7-9-22)14-23(29)27-12-10-24(11-13-27)18-26(16-21(24)17-28)15-20-4-2-1-3-5-20/h1-9,21,28H,10-18H2
InChIKeySJUMHUOFYAYKDG-UHFFFAOYSA-N
XLogP3.10
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone (CID 91924993) is 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone is O=C(Cc1ccc(F)cc1)N1CCC2(CC1)CN(Cc1ccccc1)CC2CO.
What is the InChIKey of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is SJUMHUOFYAYKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O2/c25-22-8-6-19(7-9-22)14-23(29)27-12-10-24(11-13-27)18-26(16-21(24)17-28)15-20-4-2-1-3-5-20/h1-9,21,28H,10-18H2.
What are the key properties of 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone?
1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 396.51 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-benzyl-4-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 91924993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).