[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

C28H27FN2O6 — CID 134294122

About [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294122) has the molecular formula C28H27FN2O6 and a molecular weight of 506.53 g/mol. Its IUPAC name is [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.

Molecular Properties

• Compound Name: [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
• PubChem CID: 134294122
• Molecular Formula: C28H27FN2O6
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.19
• IUPAC Name: [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
• SMILES: COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](c3ccc(C)cc3)c3ccc(F)cc3C)c(=O)oc12
• InChI: InChI=1S/C28H27FN2O6/c1-15-6-8-19(9-7-15)23(21-11-10-20(29)14-16(21)2)18(4)36-27(33)17(3)31-26(32)24-25(37-28(31)34)22(35-5)12-13-30-24/h6-14,17-18,23H,1-5H3/t17-,18-,23-/m0/s1
• InChIKey: IBSBDXJOCOXYAH-BSRJHKFKSA-N
• XLogP: 4.44
• TPSA: 100.63 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?

The IUPAC name of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294122) is [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.

What is the SMILES notation for [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?

The canonical SMILES for [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is COc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@@H](c3ccc(C)cc3)c3ccc(F)cc3C)c(=O)oc12.

What is the InChIKey of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?

The InChIKey is IBSBDXJOCOXYAH-BSRJHKFKSA-N. The full InChI is InChI=1S/C28H27FN2O6/c1-15-6-8-19(9-7-15)23(21-11-10-20(29)14-16(21)2)18(4)36-27(33)17(3)31-26(32)24-25(37-28(31)34)22(35-5)12-13-30-24/h6-14,17-18,23H,1-5H3/t17-,18-,23-/m0/s1.

What are the key properties of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?

[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 506.53 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is sourced from PubChem (CID 134294122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).