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

C21H30FN3O2 — CID 142125239

IUPACN'-[(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
SMILESC/C(N)=N\C/C(F)=C\CC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)OC1O
InChIInChI=1S/C21H30FN3O2/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/h5-7,9-11,14,19-20,26H,8,12-13H2,1-4H3,(H2,23,24)/b17-11+/t19-,20?,21+/m1/s1
InChIKeyGDAKFHRBBBNEQE-REJBGRBYSA-N
MW375.49 g/mol
LogP3.62
Rot. Bonds7

About 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

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 (PubChem CID 142125239) has the molecular formula C21H30FN3O2 and a molecular weight of 375.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID142125239
Molecular FormulaC21H30FN3O2
Molecular Weight375.49 g/mol
Exact Mass375.23
IUPAC NameN'-[(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
SMILESC/C(N)=N\C/C(F)=C\CC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)OC1O
InChIInChI=1S/C21H30FN3O2/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/h5-7,9-11,14,19-20,26H,8,12-13H2,1-4H3,(H2,23,24)/b17-11+/t19-,20?,21+/m1/s1
InChIKeyGDAKFHRBBBNEQE-REJBGRBYSA-N
XLogP3.62
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
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

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
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
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
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
(3-methyl-1-methylimino-1-phenylbutan-2-yl) (E)-5-(1-aminoethylideneamino)-4-fluoropent-3-enoate
CID 142125254
N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;(3-methyl-1-methylimino-1-phenylbutan-2-yl) acetate
CID 142125250
N'-[(E)-2-fluoropent-2-enyl]ethanimidamide;5-methyl-3-phenyl-2-propan-2-yl-2,5-dihydro-1,4-oxazin-6-one
CID 142225127

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C(N)=N\C/C(F)=C\CC[C@]1(C)N=C(c2ccccc2)[C@@H](C(C)C)OC1O.
What is the InChIKey of 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?
The InChIKey is GDAKFHRBBBNEQE-REJBGRBYSA-N. The full InChI is InChI=1S/C21H30FN3O2/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/h5-7,9-11,14,19-20,26H,8,12-13H2,1-4H3,(H2,23,24)/b17-11+/t19-,20?,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 375.49 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142125239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).