(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide

C17H13FN2O3 — CID 110493178

IUPAC(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C17H13FN2O3/c18-12-3-1-2-11(8-12)4-7-16(21)19-13-5-6-14-15(9-13)23-10-17(22)20-14/h1-9H,10H2,(H,19,21)(H,20,22)/b7-4+
InChIKeyCDZUWPRKBHDZGW-QPJJXVBHSA-N
MW312.30 g/mol
LogP2.81
Rot. Bonds3

About (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide

(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide (PubChem CID 110493178) has the molecular formula C17H13FN2O3 and a molecular weight of 312.30 g/mol. Its IUPAC name is (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
PubChem CID110493178
Molecular FormulaC17H13FN2O3
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide
SMILESO=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OCC(=O)N2
InChIInChI=1S/C17H13FN2O3/c18-12-3-1-2-11(8-12)4-7-16(21)19-13-5-6-14-15(9-13)23-10-17(22)20-14/h1-9H,10H2,(H,19,21)(H,20,22)/b7-4+
InChIKeyCDZUWPRKBHDZGW-QPJJXVBHSA-N
XLogP2.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enoylamino]benzoic acid
CID 146373927
(E)-3-[4-(difluoromethoxy)phenyl]-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153400
(E)-3-(3-fluorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 39471692
N-(1,3-benzodioxol-5-yl)-2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 6219773
(E)-3-(9-ethylcarbazol-3-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 34075573
N-[4-(dimethylamino)phenyl]-3-(3-fluorophenyl)prop-2-enamide
CID 78776344
(E)-3-(3,4-dihydroxyphenyl)-N-(3-fluorophenyl)prop-2-enamide
CID 46907512
(E)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-thiophen-2-ylprop-2-enamide
CID 51153507
(E)-3-(2-nitrophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 35530170
6-oxo-N-(3-oxo-4H-1,4-benzoxazin-7-yl)-1H-pyridine-2-carboxamide
CID 59802793
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide (CID 110493178) is (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide is O=C(/C=C/c1cccc(F)c1)Nc1ccc2c(c1)OCC(=O)N2.
What is the InChIKey of (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
The InChIKey is CDZUWPRKBHDZGW-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H13FN2O3/c18-12-3-1-2-11(8-12)4-7-16(21)19-13-5-6-14-15(9-13)23-10-17(22)20-14/h1-9H,10H2,(H,19,21)(H,20,22)/b7-4+.
What are the key properties of (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide?
(E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide has a molecular weight of 312.30 g/mol, XLogP of 2.81, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)prop-2-enamide is sourced from PubChem (CID 110493178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).