(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide

C23H34FN5O — CID 155618890

IUPAC(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCCCCCCCC)c(F)c2)=NOC1
InChIInChI=1S/C23H34FN5O/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)24)22-27-20(16-30-28-22)21-11-9-14-29(21)23(25)26/h12-13,15,21H,2-11,14,16H2,1H3,(H3,25,26)/t21-/m0/s1
InChIKeyRNHHMFBZWYBOGG-NRFANRHFSA-N
MW415.56 g/mol
LogP4.61
Rot. Bonds10

About (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide

(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155618890) has the molecular formula C23H34FN5O and a molecular weight of 415.56 g/mol. Its IUPAC name is (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155618890
Molecular FormulaC23H34FN5O
Molecular Weight415.56 g/mol
Exact Mass415.27
IUPAC Name(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCCCCCCCC)c(F)c2)=NOC1
InChIInChI=1S/C23H34FN5O/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)24)22-27-20(16-30-28-22)21-11-9-14-29(21)23(25)26/h12-13,15,21H,2-11,14,16H2,1H3,(H3,25,26)/t21-/m0/s1
InChIKeyRNHHMFBZWYBOGG-NRFANRHFSA-N
XLogP4.61
TPSA87.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
tert-butyl (NZ)-N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 155618884
3-(3-fluoro-4-nonylphenyl)-5-[(2S)-pyrrolidin-2-yl]-6H-1,2,4-oxadiazine
CID 155618888
tert-butyl (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboxylate
CID 155618889
tert-butyl N-[[(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 162016448
N-[2-(diethylamino)ethyl]-4-(4,5-dihydro-1,2-oxazol-3-yl)-N-methylbenzenecarboximidamide
CID 141127979
4-(4,5-dihydro-1,2-oxazol-3-yl)-N-ethyl-N-methylbenzenecarboximidamide
CID 141128020
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
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 161717834
(2S)-2-[3-(3-methyl-4-octylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 161717835

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide (CID 155618890) is (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H]1C1=NC(c2ccc(CCCCCCCCC)c(F)c2)=NOC1.
What is the InChIKey of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is RNHHMFBZWYBOGG-NRFANRHFSA-N. The full InChI is InChI=1S/C23H34FN5O/c1-2-3-4-5-6-7-8-10-17-12-13-18(15-19(17)24)22-27-20(16-30-28-22)21-11-9-14-29(21)23(25)26/h12-13,15,21H,2-11,14,16H2,1H3,(H3,25,26)/t21-/m0/s1.
What are the key properties of (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide?
(2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 415.56 g/mol, XLogP of 4.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(3-fluoro-4-nonylphenyl)-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155618890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).