1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone

C24H27FN2O3 — CID 164630076

IUPAC1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC2(CC1)C[C@H](CO)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C24H27FN2O3/c25-20-8-4-5-18(13-20)14-22(29)26-11-9-24(10-12-26)15-21(16-28)27(17-24)23(30)19-6-2-1-3-7-19/h1-8,13,21,28H,9-12,14-17H2/t21-/m1/s1
InChIKeyVGUHQLPOZDJQHJ-OAQYLSRUSA-N
MW410.49 g/mol
LogP2.88
Rot. Bonds4

About 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone

1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone (PubChem CID 164630076) has the molecular formula C24H27FN2O3 and a molecular weight of 410.49 g/mol. Its IUPAC name is 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone
PubChem CID164630076
Molecular FormulaC24H27FN2O3
Molecular Weight410.49 g/mol
Exact Mass410.20
IUPAC Name1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone
SMILESO=C(Cc1cccc(F)c1)N1CCC2(CC1)C[C@H](CO)N(C(=O)c1ccccc1)C2
InChIInChI=1S/C24H27FN2O3/c25-20-8-4-5-18(13-20)14-22(29)26-11-9-24(10-12-26)15-21(16-28)27(17-24)23(30)19-6-2-1-3-7-19/h1-8,13,21,28H,9-12,14-17H2/t21-/m1/s1
InChIKeyVGUHQLPOZDJQHJ-OAQYLSRUSA-N
XLogP2.88
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.49
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone?
The IUPAC name of 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone (CID 164630076) is 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone.
What is the SMILES notation for 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone?
The canonical SMILES for 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone is O=C(Cc1cccc(F)c1)N1CCC2(CC1)C[C@H](CO)N(C(=O)c1ccccc1)C2.
What is the InChIKey of 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone?
The InChIKey is VGUHQLPOZDJQHJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27FN2O3/c25-20-8-4-5-18(13-20)14-22(29)26-11-9-24(10-12-26)15-21(16-28)27(17-24)23(30)19-6-2-1-3-7-19/h1-8,13,21,28H,9-12,14-17H2/t21-/m1/s1.
What are the key properties of 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone?
1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone has a molecular weight of 410.49 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-benzoyl-3-(hydroxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]-2-(3-fluorophenyl)ethanone is sourced from PubChem (CID 164630076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).