(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one

C26H23FN4O3 — CID 12005491

IUPAC(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H23FN4O3/c27-20-7-5-6-19(16-20)17-23-26(33)31(21-8-1-2-9-22(21)34-23)18-25(32)30-14-12-29(13-15-30)24-10-3-4-11-28-24/h1-11,16-17H,12-15,18H2/b23-17+
InChIKeyVSZGIEIHGCSMFJ-HAVVHWLPSA-N
MW458.49 g/mol
LogP3.34
Rot. Bonds4

About (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one

(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one (PubChem CID 12005491) has the molecular formula C26H23FN4O3 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
PubChem CID12005491
Molecular FormulaC26H23FN4O3
Molecular Weight458.49 g/mol
Exact Mass458.18
IUPAC Name(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
SMILESO=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C26H23FN4O3/c27-20-7-5-6-19(16-20)17-23-26(33)31(21-8-1-2-9-22(21)34-23)18-25(32)30-14-12-29(13-15-30)24-10-3-4-11-28-24/h1-11,16-17H,12-15,18H2/b23-17+
InChIKeyVSZGIEIHGCSMFJ-HAVVHWLPSA-N
XLogP3.34
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
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 (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The IUPAC name of (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one (CID 12005491) is (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The canonical SMILES for (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one is O=C(CN1C(=O)/C(=C\c2cccc(F)c2)Oc2ccccc21)N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
The InChIKey is VSZGIEIHGCSMFJ-HAVVHWLPSA-N. The full InChI is InChI=1S/C26H23FN4O3/c27-20-7-5-6-19(16-20)17-23-26(33)31(21-8-1-2-9-22(21)34-23)18-25(32)30-14-12-29(13-15-30)24-10-3-4-11-28-24/h1-11,16-17H,12-15,18H2/b23-17+.
What are the key properties of (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one?
(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one has a molecular weight of 458.49 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(3-fluorophenyl)methylidene]-4-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 12005491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).