2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide

C25H21FN2O3 — CID 46250660

IUPAC2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)/C(=C/c3ccccc3F)Oc3ccccc32)cc1
InChIInChI=1S/C25H21FN2O3/c1-17-10-12-18(13-11-17)15-27-24(29)16-28-21-8-4-5-9-22(21)31-23(25(28)30)14-19-6-2-3-7-20(19)26/h2-14H,15-16H2,1H3,(H,27,29)/b23-14-
InChIKeyAIQRFKPXSHGATF-UCQKPKSFSA-N
MW416.45 g/mol
LogP4.22
Rot. Bonds5

About 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 46250660) has the molecular formula C25H21FN2O3 and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID46250660
Molecular FormulaC25H21FN2O3
Molecular Weight416.45 g/mol
Exact Mass416.15
IUPAC Name2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)/C(=C/c3ccccc3F)Oc3ccccc32)cc1
InChIInChI=1S/C25H21FN2O3/c1-17-10-12-18(13-11-17)15-27-24(29)16-28-21-8-4-5-9-22(21)31-23(25(28)30)14-19-6-2-3-7-20(19)26/h2-14H,15-16H2,1H3,(H,27,29)/b23-14-
InChIKeyAIQRFKPXSHGATF-UCQKPKSFSA-N
XLogP4.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
2-[2-[(2-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 4219270
2-[2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 4087911
N-[(4-chlorophenyl)methyl]-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373110
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 45107077
N-cyclopentyl-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250655
2-[(2E)-2-benzylidene-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46373654
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852
N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 98663545
2-[(2E)-2-[(2-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 46373574
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46250627
N-benzyl-2-[(2E)-2-[(3-methoxyphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46250764

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 46250660) is 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)/C(=C/c3ccccc3F)Oc3ccccc32)cc1.
What is the InChIKey of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is AIQRFKPXSHGATF-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H21FN2O3/c1-17-10-12-18(13-11-17)15-27-24(29)16-28-21-8-4-5-9-22(21)31-23(25(28)30)14-19-6-2-3-7-20(19)26/h2-14H,15-16H2,1H3,(H,27,29)/b23-14-.
What are the key properties of 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 416.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 46250660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).