(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide

C18H15FN2O4 — CID 170647931

IUPAC(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)NO
InChIInChI=1S/C18H15FN2O4/c19-14-5-1-13(2-6-14)10-21-15-9-12(4-8-17(22)20-24)3-7-16(15)25-11-18(21)23/h1-9,24H,10-11H2,(H,20,22)/b8-4+
InChIKeyXQRXDYBWNDYMSB-XBXARRHUSA-N
MW342.33 g/mol
LogP2.27
Rot. Bonds4

About (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 170647931) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
PubChem CID170647931
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)NO
InChIInChI=1S/C18H15FN2O4/c19-14-5-1-13(2-6-14)10-21-15-9-12(4-8-17(22)20-24)3-7-16(15)25-11-18(21)23/h1-9,24H,10-11H2,(H,20,22)/b8-4+
InChIKeyXQRXDYBWNDYMSB-XBXARRHUSA-N
XLogP2.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647918
N-(3,5-dimethylphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023929
N-[(4-fluorophenyl)methyl]-4-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzamide
CID 4590099
N-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023913
(E)-3-[1'-[(4-fluorophenyl)methyl]-4-oxospiro[3H-1,3-benzoxazine-2,4'-piperidine]-6-yl]-N-hydroxyprop-2-enamide
CID 71698938
4-[(4-fluorophenyl)methyl]-6-(4-phenylpiperazine-1-carbonyl)-1,4-benzoxazin-3-one
CID 53012451
4-[(4-fluorophenyl)methyl]-6-[6-(4-fluorophenyl)-4-(4-methylphenyl)-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724629
6-[4-(3-chlorophenyl)piperazine-1-carbonyl]-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 53012453
6-amino-4-[(4-aminophenyl)methyl]-1,4-benzoxazin-3-one
CID 115212371
N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023940
4-[(4-chlorophenyl)methyl]-6-hydroxy-1,4-benzoxazin-3-one
CID 82063378
4-[(3-chloro-4-fluorophenyl)methyl]-6-iodo-1,4-benzoxazin-3-one
CID 103042239

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide (CID 170647931) is (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)N(Cc1ccc(F)cc1)C(=O)CO2)NO.
What is the InChIKey of (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is XQRXDYBWNDYMSB-XBXARRHUSA-N. The full InChI is InChI=1S/C18H15FN2O4/c19-14-5-1-13(2-6-14)10-21-15-9-12(4-8-17(22)20-24)3-7-16(15)25-11-18(21)23/h1-9,24H,10-11H2,(H,20,22)/b8-4+.
What are the key properties of (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 342.33 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 170647931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).