3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C23H27FN2O3 — CID 3077294

IUPAC3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2
InChIInChI=1S/C23H27FN2O3/c1-22(28)23(29-21(27)26(22)17-19-5-3-2-4-6-19)12-15-25(16-13-23)14-11-18-7-9-20(24)10-8-18/h2-10,28H,11-17H2,1H3
InChIKeyOFKJXESQNRAOAX-UHFFFAOYSA-N
MW398.48 g/mol
LogP3.56
Rot. Bonds5

About 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 3077294) has the molecular formula C23H27FN2O3 and a molecular weight of 398.48 g/mol. Its IUPAC name is 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID3077294
Molecular FormulaC23H27FN2O3
Molecular Weight398.48 g/mol
Exact Mass398.20
IUPAC Name3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESCC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2
InChIInChI=1S/C23H27FN2O3/c1-22(28)23(29-21(27)26(22)17-19-5-3-2-4-6-19)12-15-25(16-13-23)14-11-18-7-9-20(24)10-8-18/h2-10,28H,11-17H2,1H3
InChIKeyOFKJXESQNRAOAX-UHFFFAOYSA-N
XLogP3.56
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 3077294) is 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is CC1(O)N(Cc2ccccc2)C(=O)OC12CCN(CCc1ccc(F)cc1)CC2.
What is the InChIKey of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is OFKJXESQNRAOAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN2O3/c1-22(28)23(29-21(27)26(22)17-19-5-3-2-4-6-19)12-15-25(16-13-23)14-11-18-7-9-20(24)10-8-18/h2-10,28H,11-17H2,1H3.
What are the key properties of 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 398.48 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-[2-(4-fluorophenyl)ethyl]-4-hydroxy-4-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).