(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

C22H26FN3O4 — CID 142831927

IUPAC(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
SMILESCc1noc(=O)n1C/C(F)=C\CC[C@]1(C)N=C(c2ccccc2)C(C(C)C)OC1=O
InChIInChI=1S/C22H26FN3O4/c1-14(2)19-18(16-9-6-5-7-10-16)24-22(4,20(27)29-19)12-8-11-17(23)13-26-15(3)25-30-21(26)28/h5-7,9-11,14,19H,8,12-13H2,1-4H3/b17-11+/t19?,22-/m0/s1
InChIKeyCGWMJBVTYYYULY-HCNWWADYSA-N
MW415.47 g/mol
LogP3.61
Rot. Bonds7

About (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

(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 (PubChem CID 142831927) has the molecular formula C22H26FN3O4 and a molecular weight of 415.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID142831927
Molecular FormulaC22H26FN3O4
Molecular Weight415.47 g/mol
Exact Mass415.19
IUPAC Name(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
SMILESCc1noc(=O)n1C/C(F)=C\CC[C@]1(C)N=C(c2ccccc2)C(C(C)C)OC1=O
InChIInChI=1S/C22H26FN3O4/c1-14(2)19-18(16-9-6-5-7-10-16)24-22(4,20(27)29-19)12-8-11-17(23)13-26-15(3)25-30-21(26)28/h5-7,9-11,14,19H,8,12-13H2,1-4H3/b17-11+/t19?,22-/m0/s1
InChIKeyCGWMJBVTYYYULY-HCNWWADYSA-N
XLogP3.61
TPSA86.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Launch Full Analysis

Related Compounds

(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
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
ethyl (Z)-2-(benzhydrylideneamino)-4,5-difluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-4-enoate
CID 145841528
ethyl (E)-2-(benzhydrylideneamino)-4,5-difluoro-7-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)hept-4-enoate
CID 145841535
(2R,5R)-5-[(E)-4-fluoro-5-(3-methyl-5-oxo-1,2,4-oxadiazol-4-yl)pent-3-enyl]-5-methoxy-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
CID 153055729

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1noc(=O)n1C/C(F)=C\CC[C@]1(C)N=C(c2ccccc2)C(C(C)C)OC1=O.
What is the InChIKey of (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?
The InChIKey is CGWMJBVTYYYULY-HCNWWADYSA-N. The full InChI is InChI=1S/C22H26FN3O4/c1-14(2)19-18(16-9-6-5-7-10-16)24-22(4,20(27)29-19)12-8-11-17(23)13-26-15(3)25-30-21(26)28/h5-7,9-11,14,19H,8,12-13H2,1-4H3/b17-11+/t19?,22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 415.47 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 142831927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).