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

C15H14F3N3O4 — CID 170355023

IUPAC(7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESCC1CCN(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
InChIKeyVEYYVDCXJJHQBU-UHFFFAOYSA-N
MW357.29 g/mol
LogP2.11
Rot. Bonds2

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

(7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (PubChem CID 170355023) has the molecular formula C15H14F3N3O4 and a molecular weight of 357.29 g/mol. Its IUPAC name is (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(7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
PubChem CID170355023
Molecular FormulaC15H14F3N3O4
Molecular Weight357.29 g/mol
Exact Mass357.09
IUPAC Name(7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
SMILESCC1CCN(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
InChIKeyVEYYVDCXJJHQBU-UHFFFAOYSA-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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Related Compounds

[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]-[2-(trifluoromethyl)morpholin-4-yl]methanone
CID 170355206
2-[4-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]benzonitrile
CID 170355117
[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3,6-dihydro-2H-pyridin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone
CID 170354969
2-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazole-3-carbonyl]-3,4-dihydro-1H-isoquinoline-6-carbonitrile
CID 170355161
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[3-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methanone
CID 170355027
morpholin-4-yl-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 61226112
[3-(4-chlorophenyl)pyrrolidin-1-yl]-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
CID 170355011
(3-hydroxy-4-methylpiperidin-1-yl)-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 104580882
[2-(bromomethyl)morpholin-4-yl]-(2,4,5-trifluoro-3-hydroxyphenyl)methanone
CID 81211072
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
CID 79674344
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
(6-chloro-1H-indazol-7-yl)-(7-methyl-1,4-oxazepan-4-yl)methanone
CID 166279930

Frequently Asked Questions

What is the IUPAC name of (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 (7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone (CID 170355023) is (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 (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 (7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone is CC1CCN(C(=O)c2noc(-c3cc(F)c(F)c(O)c3F)n2)CCO1.
What is the InChIKey of (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-UHFFFAOYSA-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.
What are the key properties of (7-methyl-1,4-oxazepan-4-yl)-[5-(2,4,5-trifluoro-3-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanone?
(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 (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 170355023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).