3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

C21H23ClFN3O2 — CID 72848529

IUPAC3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)no1)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H23ClFN3O2/c22-18-11-16(28-24-18)5-6-19(27)26-12-17(13-1-3-15(23)4-2-13)21-20(26)14-7-9-25(21)10-8-14/h1-4,11,14,17,20-21H,5-10,12H2/t17-,20+,21+/m0/s1
InChIKeyYDJXBHRGLHYSON-IOMROCGXSA-N
MW403.89 g/mol
LogP3.49
Rot. Bonds4

About 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (PubChem CID 72848529) has the molecular formula C21H23ClFN3O2 and a molecular weight of 403.89 g/mol. Its IUPAC name is 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
PubChem CID72848529
Molecular FormulaC21H23ClFN3O2
Molecular Weight403.89 g/mol
Exact Mass403.15
IUPAC Name3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
SMILESO=C(CCc1cc(Cl)no1)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1
InChIInChI=1S/C21H23ClFN3O2/c22-18-11-16(28-24-18)5-6-19(27)26-12-17(13-1-3-15(23)4-2-13)21-20(26)14-7-9-25(21)10-8-14/h1-4,11,14,17,20-21H,5-10,12H2/t17-,20+,21+/m0/s1
InChIKeyYDJXBHRGLHYSON-IOMROCGXSA-N
XLogP3.49
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.89
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one with MolForge

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Related Compounds

N-[3-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-oxopropyl]acetamide
CID 72899930
(2S,3S,6S)-3-(4-fluorophenyl)-N,N-dimethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide
CID 133119621
2-(3,5-dimethylpyrazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 72926959
3-amino-1-[(2R,3R,6R)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 56878306
3-amino-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133127112
1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56897075
propyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 56889450
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyridin-4-ylmethanone
CID 72843563
1-[2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-oxoethyl]azepan-2-one
CID 72903568
[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 56896820
4-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]butan-1-one
CID 56888672
3-hydroxy-1-[(2S,3S,6S)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
CID 133132915

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The IUPAC name of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one (CID 72848529) is 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one.
What is the SMILES notation for 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The canonical SMILES for 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one is O=C(CCc1cc(Cl)no1)N1C[C@@H](c2ccc(F)cc2)[C@@H]2[C@H]1C1CCN2CC1.
What is the InChIKey of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
The InChIKey is YDJXBHRGLHYSON-IOMROCGXSA-N. The full InChI is InChI=1S/C21H23ClFN3O2/c22-18-11-16(28-24-18)5-6-19(27)26-12-17(13-1-3-15(23)4-2-13)21-20(26)14-7-9-25(21)10-8-14/h1-4,11,14,17,20-21H,5-10,12H2/t17-,20+,21+/m0/s1.
What are the key properties of 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one?
3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one has a molecular weight of 403.89 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1,2-oxazol-5-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one is sourced from PubChem (CID 72848529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).