(E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one

C18H20FN3O3 — CID 128990301

IUPAC(E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one
SMILESCc1noc([C@@H]2[C@@H](C)OCCN2C(=O)C/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN3O3/c1-12-17(18-20-13(2)21-25-18)22(10-11-24-12)16(23)5-3-4-14-6-8-15(19)9-7-14/h3-4,6-9,12,17H,5,10-11H2,1-2H3/b4-3+/t12-,17+/m1/s1
InChIKeyWDWOLYLERWAGBL-QSBLFJKKSA-N
MW345.37 g/mol
LogP2.91
Rot. Bonds4

About (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one

(E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one (PubChem CID 128990301) has the molecular formula C18H20FN3O3 and a molecular weight of 345.37 g/mol. Its IUPAC name is (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one.

Molecular Properties

Compound Name(E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one
PubChem CID128990301
Molecular FormulaC18H20FN3O3
Molecular Weight345.37 g/mol
Exact Mass345.15
IUPAC Name(E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one
SMILESCc1noc([C@@H]2[C@@H](C)OCCN2C(=O)C/C=C/c2ccc(F)cc2)n1
InChIInChI=1S/C18H20FN3O3/c1-12-17(18-20-13(2)21-25-18)22(10-11-24-12)16(23)5-3-4-14-6-8-15(19)9-7-14/h3-4,6-9,12,17H,5,10-11H2,1-2H3/b4-3+/t12-,17+/m1/s1
InChIKeyWDWOLYLERWAGBL-QSBLFJKKSA-N
XLogP2.91
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]-(1H-pyrrol-2-yl)methanone
CID 154737356
(E)-1-[(2R,4R)-4-hydroxy-2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-4-(4-methylphenyl)but-3-en-1-one
CID 128966039
(1-methylbenzotriazol-5-yl)-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone
CID 128988759
2,3-dihydro-1H-inden-4-yl-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methanone
CID 128989931
2-[(2R)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]pyrrolidin-2-yl]acetic acid
CID 129468782
4-fluoro-3-[[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]methyl]benzonitrile
CID 128986927
3-[3-cyclopropyl-1-[(E)-4-(4-methylphenyl)but-3-enoyl]pyrrolidin-2-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 146113346
(2,3-dimethylmorpholin-4-yl)-(4-fluorophenyl)methanone
CID 110727735
1-[(3aR,7R,7aR)-7-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-2-yl]-2-(4-fluorophenyl)ethanone
CID 97364641
(2R,3S)-4-(1,3-benzodioxol-4-ylmethyl)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholine
CID 154757060
(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 119173682
3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 75902490

Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one?
The IUPAC name of (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one (CID 128990301) is (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one.
What is the SMILES notation for (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one?
The canonical SMILES for (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one is Cc1noc([C@@H]2[C@@H](C)OCCN2C(=O)C/C=C/c2ccc(F)cc2)n1.
What is the InChIKey of (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one?
The InChIKey is WDWOLYLERWAGBL-QSBLFJKKSA-N. The full InChI is InChI=1S/C18H20FN3O3/c1-12-17(18-20-13(2)21-25-18)22(10-11-24-12)16(23)5-3-4-14-6-8-15(19)9-7-14/h3-4,6-9,12,17H,5,10-11H2,1-2H3/b4-3+/t12-,17+/m1/s1.
What are the key properties of (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one?
(E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one has a molecular weight of 345.37 g/mol, XLogP of 2.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-fluorophenyl)-1-[(2R,3S)-2-methyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)morpholin-4-yl]but-3-en-1-one is sourced from PubChem (CID 128990301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).