3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine

C22H32FN3O — CID 155618888

IUPAC3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
SMILESCCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3)=N2)cc1F
InChIInChI=1S/C22H32FN3O/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)23)22-25-21(16-27-26-22)20-11-9-14-24-20/h12-13,15,20,24H,2-11,14,16H2,1H3/t20-/m0/s1
InChIKeyBYUPBZPNENQADM-FQEVSTJZSA-N
MW373.52 g/mol
LogP5.00
Rot. Bonds10

About 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine

3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine (PubChem CID 155618888) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine.

Molecular Properties

Compound Name3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
PubChem CID155618888
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
SMILESCCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3)=N2)cc1F
InChIInChI=1S/C22H32FN3O/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)23)22-25-21(16-27-26-22)20-11-9-14-24-20/h12-13,15,20,24H,2-11,14,16H2,1H3/t20-/m0/s1
InChIKeyBYUPBZPNENQADM-FQEVSTJZSA-N
XLogP5.00
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 155618889
(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 155618890
(3-fluorophenyl)methyl-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]azanium
CID 8094383
N-[(3-fluorophenyl)methyl]-1-[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 8094384
(3-fluorophenyl)methyl-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]azanium
CID 8094385
N-[(3-fluorophenyl)methyl]-1-[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 8094386
[(2-Fluorophenyl)methyl]({[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-YL]methyl})amine
CID 42789299
N-[(2-fluorophenyl)methyl]-1-[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 93115662
N-[(2-fluorophenyl)methyl]-1-[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 93115663
3-fluoro-N'-hydroxy-4-[[1-(oxolan-3-yl)ethylamino]methyl]benzenecarboximidamide
CID 116434021
3-(3-methyl-4-octylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
CID 158284586
(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 160673987

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
The IUPAC name of 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine (CID 155618888) is 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine.
What is the SMILES notation for 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
The canonical SMILES for 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine is CCCCCCCCCc1ccc(C2=NOCC([C@@H]3CCCN3)=N2)cc1F.
What is the InChIKey of 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
The InChIKey is BYUPBZPNENQADM-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32FN3O/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)23)22-25-21(16-27-26-22)20-11-9-14-24-20/h12-13,15,20,24H,2-11,14,16H2,1H3/t20-/m0/s1.
What are the key properties of 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine?
3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine has a molecular weight of 373.52 g/mol, XLogP of 5.00, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine is sourced from PubChem (CID 155618888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).