9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

C23H31FN2O3 — CID 72921048

IUPAC9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C23H31FN2O3/c24-19-6-3-18(4-7-19)5-8-21(27)25-13-11-23(12-14-25)10-9-22(28)26(17-23)16-20-2-1-15-29-20/h3-4,6-7,20H,1-2,5,8-17H2
InChIKeyVFILMQMTUUVQSL-UHFFFAOYSA-N
MW402.51 g/mol
LogP3.17
Rot. Bonds5

About 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one

9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (PubChem CID 72921048) has the molecular formula C23H31FN2O3 and a molecular weight of 402.51 g/mol. Its IUPAC name is 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
PubChem CID72921048
Molecular FormulaC23H31FN2O3
Molecular Weight402.51 g/mol
Exact Mass402.23
IUPAC Name9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
SMILESO=C(CCc1ccc(F)cc1)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1
InChIInChI=1S/C23H31FN2O3/c24-19-6-3-18(4-7-19)5-8-21(27)25-13-11-23(12-14-25)10-9-22(28)26(17-23)16-20-2-1-15-29-20/h3-4,6-7,20H,1-2,5,8-17H2
InChIKeyVFILMQMTUUVQSL-UHFFFAOYSA-N
XLogP3.17
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2S)-oxolan-2-yl]methyl]-9-(3-pyridin-4-ylpropanoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97141482
9-[2-[4-(hydroxymethyl)phenyl]acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97128034
9-[2-(4-fluoro-3-methylphenyl)acetyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72909705
9-[2-(4-methylphenyl)acetyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97113040
9-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97129189
9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72936680
9-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97154689
1-[2-oxo-2-[3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-9-yl]ethyl]pyrimidine-2,4-dione
CID 72853609
N-(3-fluorophenyl)-3-oxo-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 72924305
2-[[(2S)-oxolan-2-yl]methyl]-9-(1H-pyrrole-2-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 97137788
9-(3,5-difluoropyridine-2-carbonyl)-2-[[(2S)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 97147321
N-(4-methylphenyl)-3-oxo-2-[[(2R)-oxolan-2-yl]methyl]-2,9-diazaspiro[5.5]undecane-9-carboxamide
CID 97119962

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one (CID 72921048) is 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is O=C(CCc1ccc(F)cc1)N1CCC2(CCC(=O)N(CC3CCCO3)C2)CC1.
What is the InChIKey of 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
The InChIKey is VFILMQMTUUVQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31FN2O3/c24-19-6-3-18(4-7-19)5-8-21(27)25-13-11-23(12-14-25)10-9-22(28)26(17-23)16-20-2-1-15-29-20/h3-4,6-7,20H,1-2,5,8-17H2.
What are the key properties of 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one?
9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one has a molecular weight of 402.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4-fluorophenyl)propanoyl]-2-(oxolan-2-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 72921048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).