6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one

C16H15FN2O2 — CID 43181500

IUPAC6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O2/c1-10(11-2-4-12(17)5-3-11)18-13-6-7-15-14(8-13)19-16(20)9-21-15/h2-8,10,18H,9H2,1H3,(H,19,20)
InChIKeyXPUZMTJXYXHLJG-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.33
Rot. Bonds3

About 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one

6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 43181500) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
PubChem CID43181500
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O2/c1-10(11-2-4-12(17)5-3-11)18-13-6-7-15-14(8-13)19-16(20)9-21-15/h2-8,10,18H,9H2,1H3,(H,19,20)
InChIKeyXPUZMTJXYXHLJG-UHFFFAOYSA-N
XLogP3.33
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 102976793
6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
2-(4-fluorophenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 17011277
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[1-(oxan-4-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43609607
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
6-[(3-fluorophenyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 43486591
1-(4-fluorophenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)methanesulfonamide
CID 110778103
6-[[(1R)-1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]amino]-4H-1,4-benzoxazin-3-one
CID 32968497

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one (CID 43181500) is 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one is CC(Nc1ccc2c(c1)NC(=O)CO2)c1ccc(F)cc1.
What is the InChIKey of 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is XPUZMTJXYXHLJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-10(11-2-4-12(17)5-3-11)18-13-6-7-15-14(8-13)19-16(20)9-21-15/h2-8,10,18H,9H2,1H3,(H,19,20).
What are the key properties of 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one?
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 286.31 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43181500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).