(5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one

C16H18FN3O3 — CID 70954072

IUPAC(5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one
SMILESCN(C)[C@H]1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)O2)C1
InChIInChI=1S/C16H18FN3O3/c1-19(2)12-5-6-20(9-12)16-18-15(22)14(23-16)8-10-7-11(17)3-4-13(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b14-8-/t12-/m0/s1
InChIKeyZHFGLGULDXKAAE-QENILXLESA-N
MW319.34 g/mol
LogP1.42
Rot. Bonds2

About (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one

(5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one (PubChem CID 70954072) has the molecular formula C16H18FN3O3 and a molecular weight of 319.34 g/mol. Its IUPAC name is (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one.

Molecular Properties

Compound Name(5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one
PubChem CID70954072
Molecular FormulaC16H18FN3O3
Molecular Weight319.34 g/mol
Exact Mass319.13
IUPAC Name(5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one
SMILESCN(C)[C@H]1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)O2)C1
InChIInChI=1S/C16H18FN3O3/c1-19(2)12-5-6-20(9-12)16-18-15(22)14(23-16)8-10-7-11(17)3-4-13(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b14-8-/t12-/m0/s1
InChIKeyZHFGLGULDXKAAE-QENILXLESA-N
XLogP1.42
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one?
The IUPAC name of (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one (CID 70954072) is (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one.
What is the SMILES notation for (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one?
The canonical SMILES for (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one is CN(C)[C@H]1CCN(C2=NC(=O)/C(=C/c3cc(F)ccc3O)O2)C1.
What is the InChIKey of (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one?
The InChIKey is ZHFGLGULDXKAAE-QENILXLESA-N. The full InChI is InChI=1S/C16H18FN3O3/c1-19(2)12-5-6-20(9-12)16-18-15(22)14(23-16)8-10-7-11(17)3-4-13(10)21/h3-4,7-8,12,21H,5-6,9H2,1-2H3/b14-8-/t12-/m0/s1.
What are the key properties of (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one?
(5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one has a molecular weight of 319.34 g/mol, XLogP of 1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-[(5-fluoro-2-hydroxyphenyl)methylidene]-1,3-oxazol-4-one is sourced from PubChem (CID 70954072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).