(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one

C22H22FN3O3 — CID 50911068

IUPAC(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O2)cc1
InChIInChI=1S/C22H22FN3O3/c1-28-19-8-4-16(5-9-19)22-13-18(27)12-20(29-22)10-11-26-14-21(24-25-26)15-2-6-17(23)7-3-15/h2-9,14,20,22H,10-13H2,1H3/t20-,22-/m1/s1
InChIKeyUCFXMLXZFOLEJE-IFMALSPDSA-N
MW395.43 g/mol
LogP3.97
Rot. Bonds6

About (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one

(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one (PubChem CID 50911068) has the molecular formula C22H22FN3O3 and a molecular weight of 395.43 g/mol. Its IUPAC name is (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one.

Molecular Properties

Compound Name(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
PubChem CID50911068
Molecular FormulaC22H22FN3O3
Molecular Weight395.43 g/mol
Exact Mass395.16
IUPAC Name(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one
SMILESCOc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O2)cc1
InChIInChI=1S/C22H22FN3O3/c1-28-19-8-4-16(5-9-19)22-13-18(27)12-20(29-22)10-11-26-14-21(24-25-26)15-2-6-17(23)7-3-15/h2-9,14,20,22H,10-13H2,1H3/t20-,22-/m1/s1
InChIKeyUCFXMLXZFOLEJE-IFMALSPDSA-N
XLogP3.97
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclohexyl-[(2R,4S,5S)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46902565
4-(4-Methoxyphenyl)-1-(3-phenylmethoxypropyl)triazole
CID 24793538
[4-[[4-(4-Methoxyphenyl)triazol-1-yl]methyl]phenyl]-phenylmethanone
CID 24793586
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-propan-2-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911069
1-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]hexan-1-one
CID 46903205
cyclohexyl-[(2R,4R,5R)-5-[4-(4-fluorophenyl)triazol-1-yl]-4-hydroxy-2-(4-methoxyphenyl)piperidin-1-yl]methanone
CID 46903208
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-one
CID 50911064
(2R,6R)-2-[2-(4-benzyltriazol-1-yl)ethyl]-6-(4-methoxyphenyl)oxan-4-one
CID 50911066
(2R,6R)-2-(4-methoxyphenyl)-6-[2-(4-pyridin-3-yltriazol-1-yl)ethyl]oxan-4-one
CID 50911071
(2R,4R,6R)-2-(4-methoxyphenyl)-6-[2-(4-phenyltriazol-1-yl)ethyl]oxan-4-ol
CID 50911075
2-[4-(4-Methoxy-phenyl)-[1,2,3]triazol-1-yl]-1-phenylethanone
CID 46742603
2-[4-(4-Methoxyphenyl)triazol-1-yl]-1-phenylethanone
CID 52941121

Frequently Asked Questions

What is the IUPAC name of (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The IUPAC name of (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one (CID 50911068) is (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one.
What is the SMILES notation for (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The canonical SMILES for (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one is COc1ccc([C@H]2CC(=O)C[C@@H](CCn3cc(-c4ccc(F)cc4)nn3)O2)cc1.
What is the InChIKey of (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
The InChIKey is UCFXMLXZFOLEJE-IFMALSPDSA-N. The full InChI is InChI=1S/C22H22FN3O3/c1-28-19-8-4-16(5-9-19)22-13-18(27)12-20(29-22)10-11-26-14-21(24-25-26)15-2-6-17(23)7-3-15/h2-9,14,20,22H,10-13H2,1H3/t20-,22-/m1/s1.
What are the key properties of (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one?
(2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one has a molecular weight of 395.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6R)-2-[2-[4-(4-fluorophenyl)triazol-1-yl]ethyl]-6-(4-methoxyphenyl)oxan-4-one is sourced from PubChem (CID 50911068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).