2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide

C26H31FN3O3+ — CID 4090726

IUPAC2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide
SMILESCC1CCC[NH+](CCCNC(=O)CN2C(=O)C(=Cc3cccc(F)c3)Oc3ccccc32)C1
InChIInChI=1S/C26H30FN3O3/c1-19-7-5-13-29(17-19)14-6-12-28-25(31)18-30-22-10-2-3-11-23(22)33-24(26(30)32)16-20-8-4-9-21(27)15-20/h2-4,8-11,15-16,19H,5-7,12-14,17-18H2,1H3,(H,28,31)/p+1
InChIKeyJYHWUXJCKNJIFU-UHFFFAOYSA-O
MW452.55 g/mol
LogP2.41
Rot. Bonds7

About 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide

2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide (PubChem CID 4090726) has the molecular formula C26H31FN3O3+ and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide
PubChem CID4090726
Molecular FormulaC26H31FN3O3+
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide
SMILESCC1CCC[NH+](CCCNC(=O)CN2C(=O)C(=Cc3cccc(F)c3)Oc3ccccc32)C1
InChIInChI=1S/C26H30FN3O3/c1-19-7-5-13-29(17-19)14-6-12-28-25(31)18-30-22-10-2-3-11-23(22)33-24(26(30)32)16-20-8-4-9-21(27)15-20/h2-4,8-11,15-16,19H,5-7,12-14,17-18H2,1H3,(H,28,31)/p+1
InChIKeyJYHWUXJCKNJIFU-UHFFFAOYSA-O
XLogP2.41
TPSA63.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 5049337
N-[(4-chlorophenyl)methyl]-2-[(2E)-2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46373110
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 4095852
2-[2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-morpholin-4-ium-4-ylethyl)acetamide
CID 4070216
2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyrrolidin-1-ylethyl)acetamide
CID 6002597
2-[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 45107077
2-[(2E)-2-[(3-chlorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[2-(4-methylphenyl)ethyl]acetamide
CID 46250627
(2E)-4-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2-[(3-fluorophenyl)methylidene]-1,4-benzoxazin-3-one
CID 45105236
N-[3-[benzyl(butyl)amino]propyl]-2-[(2E)-2-[(3-bromophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46372531
(2E)-2-[(3-fluorophenyl)methylidene]-4-[2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 92696817
N-[(4-methylphenyl)methyl]-2-[(2E)-2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46374005
2-[2-[(3-methylphenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 4278996

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide?
The IUPAC name of 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide (CID 4090726) is 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide is CC1CCC[NH+](CCCNC(=O)CN2C(=O)C(=Cc3cccc(F)c3)Oc3ccccc32)C1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide?
The InChIKey is JYHWUXJCKNJIFU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H30FN3O3/c1-19-7-5-13-29(17-19)14-6-12-28-25(31)18-30-22-10-2-3-11-23(22)33-24(26(30)32)16-20-8-4-9-21(27)15-20/h2-4,8-11,15-16,19H,5-7,12-14,17-18H2,1H3,(H,28,31)/p+1.
What are the key properties of 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide?
2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide has a molecular weight of 452.55 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)methylidene]-3-oxo-1,4-benzoxazin-4-yl]-N-[3-(3-methylpiperidin-1-ium-1-yl)propyl]acetamide is sourced from PubChem (CID 4090726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).