4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium

C16H18F3N3O3 — CID 146591559

IUPAC4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(CN2CCCCCC2)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)24-13-7-5-6-12(10-13)15-14(20-25-22(15)23)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2
InChIKeyGSRZIDNYGOCAOM-UHFFFAOYSA-N
MW357.33 g/mol
LogP3.25
Rot. Bonds4

About 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium

4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium (PubChem CID 146591559) has the molecular formula C16H18F3N3O3 and a molecular weight of 357.33 g/mol. Its IUPAC name is 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
PubChem CID146591559
Molecular FormulaC16H18F3N3O3
Molecular Weight357.33 g/mol
Exact Mass357.13
IUPAC Name4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
SMILES[O-][n+]1onc(CN2CCCCCC2)c1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C16H18F3N3O3/c17-16(18,19)24-13-7-5-6-12(10-13)15-14(20-25-22(15)23)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2
InChIKeyGSRZIDNYGOCAOM-UHFFFAOYSA-N
XLogP3.25
TPSA65.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(Difluoromethoxy)phenyl]-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524133
3-[4-(Difluoromethoxy)phenyl]-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524187
4-(4-Methoxyphenyl)-3-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 134524333
3-(4-Methoxyphenyl)-4-[(4-methylpiperidin-1-yl)methyl]-2-oxido-1,2,5-oxadiazol-2-ium
CID 142354518
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524144
3-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 134524323
4-[(4-Methylpiperidin-1-yl)methyl]-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium
CID 146591531
(3aR,6aS)-5-[[5-oxido-4-[4-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 146591542
(3aR,7aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 146591544
(4aR,7aR)-6-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 146591549
(4aR,7aS)-6-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrole
CID 146591579
(3aR,6aS)-5-[[5-oxido-4-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-5-ium-3-yl]methyl]-1,3,3a,4,6,6a-hexahydrofuro[3,4-c]pyrrole
CID 146591581

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium (CID 146591559) is 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium is [O-][n+]1onc(CN2CCCCCC2)c1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium?
The InChIKey is GSRZIDNYGOCAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3O3/c17-16(18,19)24-13-7-5-6-12(10-13)15-14(20-25-22(15)23)11-21-8-3-1-2-4-9-21/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium?
4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium has a molecular weight of 357.33 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylmethyl)-2-oxido-3-[3-(trifluoromethoxy)phenyl]-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 146591559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).