2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one

C22H12F7NO3 — CID 169031235

IUPAC2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(CN2C(=O)C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4F)cc32)cc1
InChIInChI=1S/C22H12F7NO3/c1-32-11-4-2-10(3-5-11)9-30-16-7-12(13-6-15(24)19(26)20(27)18(13)25)14(23)8-17(16)33-22(28,29)21(30)31/h2-8H,9H2,1H3
InChIKeyQREHMOUBPUAXIQ-UHFFFAOYSA-N
MW471.33 g/mol
LogP5.58
Rot. Bonds4

About 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one

2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one (PubChem CID 169031235) has the molecular formula C22H12F7NO3 and a molecular weight of 471.33 g/mol. Its IUPAC name is 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one
PubChem CID169031235
Molecular FormulaC22H12F7NO3
Molecular Weight471.33 g/mol
Exact Mass471.07
IUPAC Name2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one
SMILESCOc1ccc(CN2C(=O)C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4F)cc32)cc1
InChIInChI=1S/C22H12F7NO3/c1-32-11-4-2-10(3-5-11)9-30-16-7-12(13-6-15(24)19(26)20(27)18(13)25)14(23)8-17(16)33-22(28,29)21(30)31/h2-8H,9H2,1H3
InChIKeyQREHMOUBPUAXIQ-UHFFFAOYSA-N
XLogP5.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.33
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-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-bromo-2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-1,4-benzoxazin-3-one
CID 167523802
2,2,7-trifluoro-6-(2,3,4,5,6-pentafluorophenyl)-4-(2,2,2-trifluoroethyl)-1,4-benzoxazin-3-one
CID 167523770
2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,5,6-tetrafluoro-4-methoxyphenyl)-3H-1,4-benzoxazine
CID 175927364
N-acetyl-N-[2,3,5,6-tetrafluoro-4-(2,2,7-trifluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)phenyl]acetamide
CID 169031218
2,2,7-trifluoro-4-(2-methylbut-3-yn-2-yl)-6-(2,3,4,5,6-pentafluorophenyl)-1,4-benzoxazin-3-one
CID 167523772
5'-chloro-1'-[(4-methoxyphenyl)methyl]spiro[1,3-dioxane-2,3'-indole]-2'-one
CID 3161648
5-bromo-6-fluoro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one
CID 172803387
(5R)-5-ethyl-3-[(3-fluoro-4-methoxyphenyl)methyl]-5-(4-methoxyphenyl)imidazolidine-2,4-dione
CID 7595608
5-ethyl-5-(4-fluorophenyl)-3-[(4-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 16577306
3-[(4-methoxyphenyl)methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 130201562
4-[(4-methoxyphenyl)methyl]-N-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 147148342
2-[(4-methoxyphenyl)methyl]-5-[2-[(4-methoxyphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 23939601

Frequently Asked Questions

What is the IUPAC name of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one (CID 169031235) is 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one is COc1ccc(CN2C(=O)C(F)(F)Oc3cc(F)c(-c4cc(F)c(F)c(F)c4F)cc32)cc1.
What is the InChIKey of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one?
The InChIKey is QREHMOUBPUAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F7NO3/c1-32-11-4-2-10(3-5-11)9-30-16-7-12(13-6-15(24)19(26)20(27)18(13)25)14(23)8-17(16)33-22(28,29)21(30)31/h2-8H,9H2,1H3.
What are the key properties of 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one?
2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one has a molecular weight of 471.33 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,7-trifluoro-4-[(4-methoxyphenyl)methyl]-6-(2,3,4,5-tetrafluorophenyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 169031235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).