(Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one

C11H14FN3O2 — CID 167793143

IUPAC(Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one
SMILESC[C@@H]1COCCN1C(=O)/C(F)=C/c1cnc[nH]1
InChIInChI=1S/C11H14FN3O2/c1-8-6-17-3-2-15(8)11(16)10(12)4-9-5-13-7-14-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)/b10-4-/t8-/m1/s1
InChIKeyIEYRWODKKADMHX-YXSUAUNDSA-N
MW239.25 g/mol
LogP0.97
Rot. Bonds2

About (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one

(Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one (PubChem CID 167793143) has the molecular formula C11H14FN3O2 and a molecular weight of 239.25 g/mol. Its IUPAC name is (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one
PubChem CID167793143
Molecular FormulaC11H14FN3O2
Molecular Weight239.25 g/mol
Exact Mass239.11
IUPAC Name(Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one
SMILESC[C@@H]1COCCN1C(=O)/C(F)=C/c1cnc[nH]1
InChIInChI=1S/C11H14FN3O2/c1-8-6-17-3-2-15(8)11(16)10(12)4-9-5-13-7-14-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)/b10-4-/t8-/m1/s1
InChIKeyIEYRWODKKADMHX-YXSUAUNDSA-N
XLogP0.97
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one?
The IUPAC name of (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one (CID 167793143) is (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one.
What is the SMILES notation for (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one?
The canonical SMILES for (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one is C[C@@H]1COCCN1C(=O)/C(F)=C/c1cnc[nH]1.
What is the InChIKey of (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one?
The InChIKey is IEYRWODKKADMHX-YXSUAUNDSA-N. The full InChI is InChI=1S/C11H14FN3O2/c1-8-6-17-3-2-15(8)11(16)10(12)4-9-5-13-7-14-9/h4-5,7-8H,2-3,6H2,1H3,(H,13,14)/b10-4-/t8-/m1/s1.
What are the key properties of (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one?
(Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one has a molecular weight of 239.25 g/mol, XLogP of 0.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-3-(1H-imidazol-5-yl)-1-[(3R)-3-methylmorpholin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 167793143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).