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

C14H15FN2O — CID 70230616

IUPAC3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESCC1(c2ccc(F)cc2)ON=C2C=CCCCN21
InChIInChI=1S/C14H15FN2O/c1-14(11-6-8-12(15)9-7-11)17-10-4-2-3-5-13(17)16-18-14/h3,5-9H,2,4,10H2,1H3
InChIKeyNPJVJAGOWCFZQP-UHFFFAOYSA-N
MW246.28 g/mol
LogP2.99
Rot. Bonds1

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

3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine (PubChem CID 70230616) has the molecular formula C14H15FN2O and a molecular weight of 246.28 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
PubChem CID70230616
Molecular FormulaC14H15FN2O
Molecular Weight246.28 g/mol
Exact Mass246.12
IUPAC Name3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
SMILESCC1(c2ccc(F)cc2)ON=C2C=CCCCN21
InChIInChI=1S/C14H15FN2O/c1-14(11-6-8-12(15)9-7-11)17-10-4-2-3-5-13(17)16-18-14/h3,5-9H,2,4,10H2,1H3
InChIKeyNPJVJAGOWCFZQP-UHFFFAOYSA-N
XLogP2.99
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-Dimethyl-3,5-diphenyl-4,5-dihydro-1,2,4-oxadiazole
CID 7113042
4-tert-butyl-3-methyl-5-phenyl-5H-1,2,4-oxadiazole
CID 15257621
7-Methyl-8,9a-diphenyl-3-(trifluoromethyl)-5,6-dihydro-[1,2,4]oxadiazolo[4,5-d][1,4]diazepine
CID 14913499
8-bromo-3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine
CID 70228598
3-(Diethoxyphosphorylmethyl)-5-(4-fluorophenyl)-5-methyl-4-pent-4-enyl-1,2,4-oxadiazole
CID 88486908
5-Benzyl-4-butyl-3-(2-fluorophenyl)-5-methyl-1,2,4-oxadiazole
CID 89515446
5-Benzyl-3-(2-fluorophenyl)-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazole
CID 89515672
3-(4-Fluorophenyl)-3,5,6,7-tetrahydro-[1,2,4]oxadiazolo[4,3-a]azepine
CID 91402477
4-methyl-3,5-diphenyl-5H-1,2,4-oxadiazole
CID 12954952
5-phenyl-4-propan-2-yl-5H-1,2,4-oxadiazole
CID 134402567
(5S)-4,5-dimethyl-3,5-diphenyl-1,2,4-oxadiazole
CID 1202583
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-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The IUPAC name of 3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine (CID 70230616) is 3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine.
What is the SMILES notation for 3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The canonical SMILES for 3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine is CC1(c2ccc(F)cc2)ON=C2C=CCCCN21.
What is the InChIKey of 3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
The InChIKey is NPJVJAGOWCFZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O/c1-14(11-6-8-12(15)9-7-11)17-10-4-2-3-5-13(17)16-18-14/h3,5-9H,2,4,10H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine?
3-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine has a molecular weight of 246.28 g/mol, XLogP of 2.99, 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-methyl-6,7-dihydro-5H-[1,2,4]oxadiazolo[4,3-a]azepine is sourced from PubChem (CID 70230616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).