2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide

C23H25BrN3O4+ — CID 4070216

IUPAC2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)C(=Cc2cccc(Br)c2)Oc2ccccc21)NCC[NH+]1CCOCC1
InChIInChI=1S/C23H24BrN3O4/c24-18-5-3-4-17(14-18)15-21-23(29)27(19-6-1-2-7-20(19)31-21)16-22(28)25-8-9-26-10-12-30-13-11-26/h1-7,14-15H,8-13,16H2,(H,25,28)/p+1
InChIKeyRNOPFUQOURVBIP-UHFFFAOYSA-O
MW487.37 g/mol
LogP1.25
Rot. Bonds6

About 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide

2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide (PubChem CID 4070216) has the molecular formula C23H25BrN3O4+ and a molecular weight of 487.37 g/mol. Its IUPAC name is 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
PubChem CID4070216
Molecular FormulaC23H25BrN3O4+
Molecular Weight487.37 g/mol
Exact Mass486.10
IUPAC Name2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)C(=Cc2cccc(Br)c2)Oc2ccccc21)NCC[NH+]1CCOCC1
InChIInChI=1S/C23H24BrN3O4/c24-18-5-3-4-17(14-18)15-21-23(29)27(19-6-1-2-7-20(19)31-21)16-22(28)25-8-9-26-10-12-30-13-11-26/h1-7,14-15H,8-13,16H2,(H,25,28)/p+1
InChIKeyRNOPFUQOURVBIP-UHFFFAOYSA-O
XLogP1.25
TPSA72.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.37
LogP ≤ 51.25
H-Bond Donors ≤ 52
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-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6002597
N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46372531
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 46372530
N-(2-morpholin-4-ium-4-ylethyl)-2-(3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 3690149
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide
CID 4090726
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46250627
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46373654
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764
2-[2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 4278996
N-[(4-chlorophenyl)methyl]-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373110
2-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 7090688

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The IUPAC name of 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide (CID 4070216) is 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide.
What is the SMILES notation for 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The canonical SMILES for 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide is O=C(CN1C(=O)C(=Cc2cccc(Br)c2)Oc2ccccc21)NCC[NH+]1CCOCC1.
What is the InChIKey of 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
The InChIKey is RNOPFUQOURVBIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24BrN3O4/c24-18-5-3-4-17(14-18)15-21-23(29)27(19-6-1-2-7-20(19)31-21)16-22(28)25-8-9-26-10-12-30-13-11-26/h1-7,14-15H,8-13,16H2,(H,25,28)/p+1.
What are the key properties of 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide?
2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide has a molecular weight of 487.37 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide is sourced from PubChem (CID 4070216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).