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

C22H23F2NO3 — CID 18795515

IUPAC3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2F)C(=O)N(C(C)(C)C(O)c2ccc(F)c(C)c2)CO1
InChIInChI=1S/C22H23F2NO3/c1-13-11-15(9-10-17(13)23)20(26)22(3,4)25-12-28-14(2)19(21(25)27)16-7-5-6-8-18(16)24/h5-11,20,26H,12H2,1-4H3
InChIKeyLZWBDISEQIQRRU-UHFFFAOYSA-N
MW387.43 g/mol
LogP4.33
Rot. Bonds4

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

3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one (PubChem CID 18795515) has the molecular formula C22H23F2NO3 and a molecular weight of 387.43 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one
PubChem CID18795515
Molecular FormulaC22H23F2NO3
Molecular Weight387.43 g/mol
Exact Mass387.16
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one
SMILESCC1=C(c2ccccc2F)C(=O)N(C(C)(C)C(O)c2ccc(F)c(C)c2)CO1
InChIInChI=1S/C22H23F2NO3/c1-13-11-15(9-10-17(13)23)20(26)22(3,4)25-12-28-14(2)19(21(25)27)16-7-5-6-8-18(16)24/h5-11,20,26H,12H2,1-4H3
InChIKeyLZWBDISEQIQRRU-UHFFFAOYSA-N
XLogP4.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one?
The IUPAC name of 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) is 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one is CC1=C(c2ccccc2F)C(=O)N(C(C)(C)C(O)c2ccc(F)c(C)c2)CO1.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one?
The InChIKey is LZWBDISEQIQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2NO3/c1-13-11-15(9-10-17(13)23)20(26)22(3,4)25-12-28-14(2)19(21(25)27)16-7-5-6-8-18(16)24/h5-11,20,26H,12H2,1-4H3.
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one?
3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one has a molecular weight of 387.43 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluoro-3-methylphenyl)-1-hydroxy-2-methylpropan-2-yl]-5-(2-fluorophenyl)-6-methyl-2H-1,3-oxazin-4-one is sourced from PubChem (CID 18795515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).