(E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide

C21H20FN3O3 — CID 71811295

IUPAC(E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H20FN3O3/c1-2-19-23-18-13-17(22)15(8-9-20(26)24-28)12-16(18)21(27)25(19)11-10-14-6-4-3-5-7-14/h3-9,12-13,28H,2,10-11H2,1H3,(H,24,26)/b9-8+
InChIKeyNAMOJMZBPJZNOD-CMDGGOBGSA-N
MW381.41 g/mol
LogP2.86
Rot. Bonds6

About (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide

(E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 71811295) has the molecular formula C21H20FN3O3 and a molecular weight of 381.41 g/mol. Its IUPAC name is (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide
PubChem CID71811295
Molecular FormulaC21H20FN3O3
Molecular Weight381.41 g/mol
Exact Mass381.15
IUPAC Name(E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide
SMILESCCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1
InChIInChI=1S/C21H20FN3O3/c1-2-19-23-18-13-17(22)15(8-9-20(26)24-28)12-16(18)21(27)25(19)11-10-14-6-4-3-5-7-14/h3-9,12-13,28H,2,10-11H2,1H3,(H,24,26)/b9-8+
InChIKeyNAMOJMZBPJZNOD-CMDGGOBGSA-N
XLogP2.86
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.41
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide (CID 71811295) is (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide is CCc1nc2cc(F)c(/C=C/C(=O)NO)cc2c(=O)n1CCc1ccccc1.
What is the InChIKey of (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is NAMOJMZBPJZNOD-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H20FN3O3/c1-2-19-23-18-13-17(22)15(8-9-20(26)24-28)12-16(18)21(27)25(19)11-10-14-6-4-3-5-7-14/h3-9,12-13,28H,2,10-11H2,1H3,(H,24,26)/b9-8+.
What are the key properties of (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide?
(E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 381.41 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-ethyl-7-fluoro-4-oxo-3-(2-phenylethyl)quinazolin-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 71811295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).