2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide

C23H18BrN3O3 — CID 46373574

IUPAC2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21)NCc1cccnc1
InChIInChI=1S/C23H18BrN3O3/c24-18-8-2-1-7-17(18)12-21-23(29)27(19-9-3-4-10-20(19)30-21)15-22(28)26-14-16-6-5-11-25-13-16/h1-13H,14-15H2,(H,26,28)/b21-12+
InChIKeyAHYQEBRKQFCWPC-CIAFOILYSA-N
MW464.32 g/mol
LogP3.93
Rot. Bonds5

About 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide

2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 46373574) has the molecular formula C23H18BrN3O3 and a molecular weight of 464.32 g/mol. Its IUPAC name is 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
PubChem CID46373574
Molecular FormulaC23H18BrN3O3
Molecular Weight464.32 g/mol
Exact Mass463.05
IUPAC Name2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
SMILESO=C(CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21)NCc1cccnc1
InChIInChI=1S/C23H18BrN3O3/c24-18-8-2-1-7-17(18)12-21-23(29)27(19-9-3-4-10-20(19)30-21)15-22(28)26-14-16-6-5-11-25-13-16/h1-13H,14-15H2,(H,26,28)/b21-12+
InChIKeyAHYQEBRKQFCWPC-CIAFOILYSA-N
XLogP3.93
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.32
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-ethoxypropyl)acetamide
CID 46373586
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 46250660
4-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-2-[(2-bromophenyl)methylidene]-1,4-benzoxazin-3-one
CID 3400945
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
2-[(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2,2-dimethoxyethyl)acetamide
CID 46250705
N-[(4-chlorophenyl)methyl]-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373110
2-[(2E)-2-[(4-ethylphenyl)methylidene]-3-oxo-1,4-benzothiazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46251078
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852
2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 4087911
2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46373654
N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655

Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The IUPAC name of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide (CID 46373574) is 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is O=C(CN1C(=O)/C(=C\c2ccccc2Br)Oc2ccccc21)NCc1cccnc1.
What is the InChIKey of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
The InChIKey is AHYQEBRKQFCWPC-CIAFOILYSA-N. The full InChI is InChI=1S/C23H18BrN3O3/c24-18-8-2-1-7-17(18)12-21-23(29)27(19-9-3-4-10-20(19)30-21)15-22(28)26-14-16-6-5-11-25-13-16/h1-13H,14-15H2,(H,26,28)/b21-12+.
What are the key properties of 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide?
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 464.32 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 46373574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).