N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide

C21H28FN3O2 — CID 91594424

IUPACN'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
SMILESC/C(N)=N\CC(F)=CCC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)OC1=O
InChIInChI=1S/C21H28FN3O2/c1-14(2)19-18(16-9-6-5-7-10-16)25-21(4,20(26)27-19)12-8-11-17(22)13-24-15(3)23/h5-7,9-11,14,19H,8,12-13H2,1-4H3,(H2,23,24)/t19-,21+/m1/s1
InChIKeyWMOPXBHEGFRAKG-CTNGQTDRSA-N
MW373.47 g/mol
LogP3.83
Rot. Bonds7

About N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide

N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide (PubChem CID 91594424) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide.

Molecular Properties

Compound NameN'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
PubChem CID91594424
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC NameN'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
SMILESC/C(N)=N\CC(F)=CCC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)OC1=O
InChIInChI=1S/C21H28FN3O2/c1-14(2)19-18(16-9-6-5-7-10-16)25-21(4,20(26)27-19)12-8-11-17(22)13-24-15(3)23/h5-7,9-11,14,19H,8,12-13H2,1-4H3,(H2,23,24)/t19-,21+/m1/s1
InChIKeyWMOPXBHEGFRAKG-CTNGQTDRSA-N
XLogP3.83
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,6S)-2-ethyl-5-phenyl-6-propan-2-yl-7-oxa-4-azaspiro[2.5]oct-4-en-8-one
CID 11821723
(2R,5S)-5-[(E)-4-fluoro-5-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)pent-3-enyl]-5-methyl-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 60037112
N'-[(E)-2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
CID 60037125
(2R,5S)-5-[(Z)-4-fluoro-5-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)pent-3-enyl]-5-methyl-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 69698555
(2R,5S)-5-[4-fluoro-5-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)pent-3-enyl]-5-methyl-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 69698559
N'-[(Z)-2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
CID 69699038
(E)-4-fluoro-7-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]hept-4-enimidamide
CID 69699304
(Z)-4-fluoro-7-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]hept-4-enimidamide
CID 69699308
N'-[(Z)-2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propyl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide
CID 69954364
Propan-2-yl 2-amino-6-(4-fluorophenyl)-4-propan-2-yl-4,5-dihydropyrimidine-5-carboxylate
CID 91248194
N'-[(E)-2-fluoro-5-[(3S,6R)-2-hydroxy-3-methyl-5-phenyl-6-propan-2-yl-2,6-dihydro-1,4-oxazin-3-yl]pent-2-enyl]ethanimidamide
CID 142125239
(5S)-5-[(E)-4-fluoro-5-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)pent-3-enyl]-5-methyl-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 142831927

Frequently Asked Questions

What is the IUPAC name of N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide?
The IUPAC name of N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide (CID 91594424) is N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide.
What is the SMILES notation for N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide?
The canonical SMILES for N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide is C/C(N)=N\CC(F)=CCC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)OC1=O.
What is the InChIKey of N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide?
The InChIKey is WMOPXBHEGFRAKG-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-14(2)19-18(16-9-6-5-7-10-16)25-21(4,20(26)27-19)12-8-11-17(22)13-24-15(3)23/h5-7,9-11,14,19H,8,12-13H2,1-4H3,(H2,23,24)/t19-,21+/m1/s1.
What are the key properties of N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide?
N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide has a molecular weight of 373.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-fluoro-5-[(2R,5S)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-5-yl]pent-2-enyl]ethanimidamide is sourced from PubChem (CID 91594424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).