3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine

C13H13FN2O — CID 91402477

IUPAC3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESFc1ccc(C2ON=C3C=CCCCN32)cc1
InChIInChI=1S/C13H13FN2O/c14-11-7-5-10(6-8-11)13-16-9-3-1-2-4-12(16)15-17-13/h2,4-8,13H,1,3,9H2
InChIKeyOUSLDRFWXMXSLV-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.82
Rot. Bonds1

About 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine

3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine (PubChem CID 91402477) has the molecular formula C13H13FN2O and a molecular weight of 232.26 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine
PubChem CID91402477
Molecular FormulaC13H13FN2O
Molecular Weight232.26 g/mol
Exact Mass232.10
IUPAC Name3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESFc1ccc(C2ON=C3C=CCCCN32)cc1
InChIInChI=1S/C13H13FN2O/c14-11-7-5-10(6-8-11)13-16-9-3-1-2-4-12(16)15-17-13/h2,4-8,13H,1,3,9H2
InChIKeyOUSLDRFWXMXSLV-UHFFFAOYSA-N
XLogP2.82
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-phenyl-4-(trifluoromethyl)-5H-1,2,4-oxadiazole
CID 91355495
4-tert-butyl-3-methyl-5-phenyl-5H-1,2,4-oxadiazole
CID 15257621
4-benzyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 12674725
8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
CID 70228598
3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
CID 70230616
4-methyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 12954952
4-tert-butyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 15257616
4-benzyl-3-(3,5-difluorophenyl)-5-phenyl-5H-1,2,4-oxadiazole
CID 71722763
(8E)-8-[(2-chloro-4H-azepin-6-yl)methylidene]-3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]pyridine
CID 143987967
5-phenyl-4-propan-2-yl-5H-1,2,4-oxadiazole
CID 134402567
3-Methyl-5-phenyl-4-propyl-4,5-dihydro-1,2,4-oxadiazole
CID 12674716

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine?
The IUPAC name of 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine (CID 91402477) is 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine.
What is the SMILES notation for 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine?
The canonical SMILES for 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine is Fc1ccc(C2ON=C3C=CCCCN32)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine?
The InChIKey is OUSLDRFWXMXSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O/c14-11-7-5-10(6-8-11)13-16-9-3-1-2-4-12(16)15-17-13/h2,4-8,13H,1,3,9H2.
What are the key properties of 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine?
3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine has a molecular weight of 232.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine is sourced from PubChem (CID 91402477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).