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

C28H26F2N2O7 — CID 134294105

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

[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294105) has the molecular formula C28H26F2N2O7 and a molecular weight of 540.52 g/mol. Its IUPAC name is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.

Molecular Properties

• Compound Name: [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
• PubChem CID: 134294105
• Molecular Formula: C28H26F2N2O7
• Molecular Weight: 540.52 g/mol
• Exact Mass: 540.17
• IUPAC Name: [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
• SMILES: COc1cc(F)ccc1[C@@H](c1ccc(F)c(C)c1)[C@H](C)OC(=O)[C@H](C)n1c(=O)oc2c(OC)ccnc2c1=O
• InChI: InChI=1S/C28H26F2N2O7/c1-14-12-17(6-9-20(14)30)23(19-8-7-18(29)13-22(19)37-5)16(3)38-27(34)15(2)32-26(33)24-25(39-28(32)35)21(36-4)10-11-31-24/h6-13,15-16,23H,1-5H3/t15-,16-,23+/m0/s1
• InChIKey: VUFZOLVILFSFAW-PBPSECFOSA-N
• XLogP: 4.28
• TPSA: 109.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294105) is [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-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 [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?

The canonical SMILES for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is COc1cc(F)ccc1[C@@H](c1ccc(F)c(C)c1)[C@H](C)OC(=O)[C@H](C)n1c(=O)oc2c(OC)ccnc2c1=O.

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

The InChIKey is VUFZOLVILFSFAW-PBPSECFOSA-N. The full InChI is InChI=1S/C28H26F2N2O7/c1-14-12-17(6-9-20(14)30)23(19-8-7-18(29)13-22(19)37-5)16(3)38-27(34)15(2)32-26(33)24-25(39-28(32)35)21(36-4)10-11-31-24/h6-13,15-16,23H,1-5H3/t15-,16-,23+/m0/s1.

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

[(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-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 540.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S)-1-(4-fluoro-2-methoxyphenyl)-1-(4-fluoro-3-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 134294105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).