[(1R,2S)-1-(2-fluoro-4-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 134294104

IUPAC[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@H](c3ccc(C)cc3)c3ccc(C)cc3F)c(=O)oc12
InChIInChI=1S/C28H27FN2O6/c1-15-6-9-19(10-7-15)23(20-11-8-16(2)14-21(20)29)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
InChIKeyNDBKPAFDLACVDD-IUKKYPGJSA-N
MW506.53 g/mol
LogP4.44
Rot. Bonds7

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

[(1R,2S)-1-(2-fluoro-4-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 134294104) has the molecular formula C28H27FN2O6 and a molecular weight of 506.53 g/mol. Its IUPAC name is [(1R,2S)-1-(2-fluoro-4-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[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID134294104
Molecular FormulaC28H27FN2O6
Molecular Weight506.53 g/mol
Exact Mass506.19
IUPAC Name[(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
SMILESCOc1ccnc2c(=O)n([C@@H](C)C(=O)O[C@@H](C)[C@H](c3ccc(C)cc3)c3ccc(C)cc3F)c(=O)oc12
InChIInChI=1S/C28H27FN2O6/c1-15-6-9-19(10-7-15)23(20-11-8-16(2)14-21(20)29)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
InChIKeyNDBKPAFDLACVDD-IUKKYPGJSA-N
XLogP4.44
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-fluoro-4-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 [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294104) is [(1R,2S)-1-(2-fluoro-4-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 [(1R,2S)-1-(2-fluoro-4-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 [(1R,2S)-1-(2-fluoro-4-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(C)cc3F)c(=O)oc12.
What is the InChIKey of [(1R,2S)-1-(2-fluoro-4-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 NDBKPAFDLACVDD-IUKKYPGJSA-N. The full InChI is InChI=1S/C28H27FN2O6/c1-15-6-9-19(10-7-15)23(20-11-8-16(2)14-21(20)29)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 [(1R,2S)-1-(2-fluoro-4-methylphenyl)-1-(4-methylphenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
[(1R,2S)-1-(2-fluoro-4-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 [(1R,2S)-1-(2-fluoro-4-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 134294104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).