[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone

C16H17F2N3O3 — CID 136542799

IUPAC[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CCOCCN1C(=O)c1ccc(-c2noc(C(F)F)n2)cc1
InChIInChI=1S/C16H17F2N3O3/c1-10-6-8-23-9-7-21(10)16(22)12-4-2-11(3-5-12)14-19-15(13(17)18)24-20-14/h2-5,10,13H,6-9H2,1H3
InChIKeyNJZARBLFOCUQTD-UHFFFAOYSA-N
MW337.33 g/mol
LogP2.93
Rot. Bonds3

About [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone

[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone (PubChem CID 136542799) has the molecular formula C16H17F2N3O3 and a molecular weight of 337.33 g/mol. Its IUPAC name is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone.

Molecular Properties

Compound Name[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone
PubChem CID136542799
Molecular FormulaC16H17F2N3O3
Molecular Weight337.33 g/mol
Exact Mass337.12
IUPAC Name[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone
SMILESCC1CCOCCN1C(=O)c1ccc(-c2noc(C(F)F)n2)cc1
InChIInChI=1S/C16H17F2N3O3/c1-10-6-8-23-9-7-21(10)16(22)12-4-2-11(3-5-12)14-19-15(13(17)18)24-20-14/h2-5,10,13H,6-9H2,1H3
InChIKeyNJZARBLFOCUQTD-UHFFFAOYSA-N
XLogP2.93
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 175729597
1-[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]azetidine-3-carbonitrile
CID 154800869
(3,5-difluoro-4-hydroxyphenyl)-(5-methyl-1,4-oxazepan-4-yl)methanone
CID 86792010
[(1R,2R)-2-methoxycyclopentyl] 4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzoate
CID 124884579
(2R)-N-[(1S)-1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpiperidine-1-carboxamide
CID 95278188
4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]benzamide
CID 124881869
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]carbamic acid
CID 146291046
[(2R)-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 7271165
(4-chlorophenyl)-[2-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 4240880
[3-(2-methoxyethyl)morpholin-4-yl]-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 139004777
[4-[5-(5-amino-5,6,7,8-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-3-yl]phenyl]-(2-methylpyrrolidin-1-yl)methanone
CID 166337855
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 119037365

Frequently Asked Questions

What is the IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone?
The IUPAC name of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone (CID 136542799) is [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone.
What is the SMILES notation for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone?
The canonical SMILES for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone is CC1CCOCCN1C(=O)c1ccc(-c2noc(C(F)F)n2)cc1.
What is the InChIKey of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone?
The InChIKey is NJZARBLFOCUQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N3O3/c1-10-6-8-23-9-7-21(10)16(22)12-4-2-11(3-5-12)14-19-15(13(17)18)24-20-14/h2-5,10,13H,6-9H2,1H3.
What are the key properties of [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone?
[4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone has a molecular weight of 337.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(difluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-(5-methyl-1,4-oxazepan-4-yl)methanone is sourced from PubChem (CID 136542799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).