[(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

C15H14F3N3O4 — CID 170355017

IUPAC[(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CCO1
InChIInChI=1S/C15H14F3N3O4/c1-7-2-3-21(4-5-24-7)15(23)13-19-14(25-20-13)8-6-9(16)11(18)12(22)10(8)17/h6-7,22H,2-5H2,1H3/t7-/m1/s1
InChIKeyVEYYVDCXJJHQBU-SSDOTTSWSA-N
MW357.29 g/mol
LogP2.11
Rot. Bonds2

About [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone

[(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (PubChem CID 170355017) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.

Molecular Properties

Compound Name[(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
PubChem CID170355017
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name[(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESC[C@@H]1CCN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CCO1
InChIInChI=1S/C15H14F3N3O4/c1-7-2-3-21(4-5-24-7)15(23)13-19-14(25-20-13)8-6-9(16)11(18)12(22)10(8)17/h6-7,22H,2-5H2,1H3/t7-/m1/s1
InChIKeyVEYYVDCXJJHQBU-SSDOTTSWSA-N
XLogP2.11
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The IUPAC name of [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (CID 170355017) is [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone.
What is the SMILES notation for [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The canonical SMILES for [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is C[C@@H]1CCN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CCO1.
What is the InChIKey of [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
The InChIKey is VEYYVDCXJJHQBU-SSDOTTSWSA-N. The full InChI is InChI=1S/C15H14F3N3O4/c1-7-2-3-21(4-5-24-7)15(23)13-19-14(25-20-13)8-6-9(16)11(18)12(22)10(8)17/h6-7,22H,2-5H2,1H3/t7-/m1/s1.
What are the key properties of [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
[(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone has a molecular weight of 357.29 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(7R)-7-methyl-1,4-oxazepan-4-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is sourced from PubChem (CID 170355017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).