3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

C27H26FNO3 — CID 22118255

IUPAC3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2ccc(-c3ccccc3)c(F)c2)CO1
InChIInChI=1S/C27H26FNO3/c1-18-24(20-12-8-5-9-13-20)26(31)29(17-32-18)27(2,3)25(30)21-14-15-22(23(28)16-21)19-10-6-4-7-11-19/h4-16,25,30H,17H2,1-3H3
InChIKeyMMIPKRPSWVFTMU-UHFFFAOYSA-N
MW431.51 g/mol
LogP5.55
Rot. Bonds5

About 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one

3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (PubChem CID 22118255) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
PubChem CID22118255
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Name3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2ccc(-c3ccccc3)c(F)c2)CO1
InChIInChI=1S/C27H26FNO3/c1-18-24(20-12-8-5-9-13-20)26(31)29(17-32-18)27(2,3)25(30)21-14-15-22(23(28)16-21)19-10-6-4-7-11-19/h4-16,25,30H,17H2,1-3H3
InChIKeyMMIPKRPSWVFTMU-UHFFFAOYSA-N
XLogP5.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5R)-5-[(S)-[4-(4-fluorophenyl)phenyl]-hydroxymethyl]-1-methyl-4-phenylpyrrolidin-2-one
CID 44397981
(4S,5R)-4-(2-fluorophenyl)-5-[(S)-hydroxy-(4-phenylphenyl)methyl]-1-methylpyrrolidin-2-one
CID 73352531
3-[4-(Hydroxymethyl)phenyl]-1-methyl-4-phenyl-1-azaspiro[4.5]deca-3,6,9-triene-2,8-dione
CID 122187187
2-(4-fluorophenyl)-N-[(1R,2R)-1-hydroxy-1-phenylpropan-2-yl]-N-methylacetamide
CID 11370086
N-(2-Hydroxy-2-phenylethyl)-N-methyl-2'-(trifluoromethyl)-[1,1'-biphenyl]-4-carboxamide
CID 10023852
5-(2-fluorophenyl)-3-[1-hydroxy-2-methyl-1-(2-methylphenyl)propan-2-yl]-6-methyl-2H-1,3-oxazin-4-one
CID 18795483
3-[3-hydroxy-2-methyl-4-[3-(trifluoromethyl)phenyl]butan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795498
5-(2-fluorophenyl)-3-[1-(4-fluorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-2H-1,3-oxazin-4-one
CID 18795508
3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one
CID 18795515
3-[1-(4-fluorophenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795521
3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795538
3-[1-hydroxy-2-methyl-1-[3-(trifluoromethyl)phenyl]propan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one
CID 18795542

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The IUPAC name of 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one (CID 22118255) is 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)C(O)c2ccc(-c3ccccc3)c(F)c2)CO1.
What is the InChIKey of 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
The InChIKey is MMIPKRPSWVFTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-18-24(20-12-8-5-9-13-20)26(31)29(17-32-18)27(2,3)25(30)21-14-15-22(23(28)16-21)19-10-6-4-7-11-19/h4-16,25,30H,17H2,1-3H3.
What are the key properties of 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one?
3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one has a molecular weight of 431.51 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-fluoro-4-phenylphenyl)-1-hydroxy-2-methylpropan-2-yl]-6-methyl-5-phenyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 22118255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).