[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone

C21H26FN3O3 — CID 42591515

IUPAC[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
SMILESCN1CCC[C@]2(CCCN(C(=O)c3coc(COc4ccc(F)cc4)n3)C2)C1
InChIInChI=1S/C21H26FN3O3/c1-24-10-2-8-21(14-24)9-3-11-25(15-21)20(26)18-12-28-19(23-18)13-27-17-6-4-16(22)5-7-17/h4-7,12H,2-3,8-11,13-15H2,1H3/t21-/m0/s1
InChIKeyQMEGKZYHYYNHSI-NRFANRHFSA-N
MW387.46 g/mol
LogP3.34
Rot. Bonds4

About [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone

[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone (PubChem CID 42591515) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone.

Molecular Properties

Compound Name[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
PubChem CID42591515
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
SMILESCN1CCC[C@]2(CCCN(C(=O)c3coc(COc4ccc(F)cc4)n3)C2)C1
InChIInChI=1S/C21H26FN3O3/c1-24-10-2-8-21(14-24)9-3-11-25(15-21)20(26)18-12-28-19(23-18)13-27-17-6-4-16(22)5-7-17/h4-7,12H,2-3,8-11,13-15H2,1H3/t21-/m0/s1
InChIKeyQMEGKZYHYYNHSI-NRFANRHFSA-N
XLogP3.34
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56745012
[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 95206569
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 25446692
[2-[(2-chloro-4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3R)-3-ethyl-3-hydroxypiperidin-1-yl]methanone
CID 95209558
[(3S,4S)-3-hydroxy-4-pyrrolidin-1-ylpyrrolidin-1-yl]-[2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl]methanone
CID 56713621
4-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]-1,4-diazepan-2-one
CID 56747442
[2-[(3-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(3S)-3-(2-hydroxypropan-2-yl)piperidin-1-yl]methanone
CID 95214399
2-[(4-fluorophenoxy)methyl]-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-1,3-oxazole-4-carboxamide
CID 56746715
azocan-1-yl-[2-(quinolin-6-yloxymethyl)-1,3-oxazol-4-yl]methanone
CID 25282286
2-[(4-ethoxyphenoxy)methyl]-1,3-oxazole-4-carboxylic acid
CID 95469386
1-[2-[(3-fluorophenoxy)methyl]-1,3-oxazole-4-carbonyl]piperidine-3-carboxamide
CID 56707588
2-[(4-fluorophenoxy)methyl]-N-[(3S)-5-oxo-1-propylpyrrolidin-3-yl]-1,3-oxazole-4-carboxamide
CID 95204805

Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The IUPAC name of [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone (CID 42591515) is [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone.
What is the SMILES notation for [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The canonical SMILES for [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone is CN1CCC[C@]2(CCCN(C(=O)c3coc(COc4ccc(F)cc4)n3)C2)C1.
What is the InChIKey of [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
The InChIKey is QMEGKZYHYYNHSI-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-24-10-2-8-21(14-24)9-3-11-25(15-21)20(26)18-12-28-19(23-18)13-27-17-6-4-16(22)5-7-17/h4-7,12H,2-3,8-11,13-15H2,1H3/t21-/m0/s1.
What are the key properties of [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone?
[2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone has a molecular weight of 387.46 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenoxy)methyl]-1,3-oxazol-4-yl]-[(6S)-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone is sourced from PubChem (CID 42591515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).