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

C27H24F2N2O6 — CID 134294116

IUPAC[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)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(F)cc3)c3ccc(F)cc3C)c(=O)oc12
InChIInChI=1S/C27H24F2N2O6/c1-14-13-19(29)9-10-20(14)22(17-5-7-18(28)8-6-17)16(3)36-26(33)15(2)31-25(32)23-24(37-27(31)34)21(35-4)11-12-30-23/h5-13,15-16,22H,1-4H3/t15-,16-,22-/m0/s1
InChIKeyPVZJOPOXVXPZJM-WCJKSRRJSA-N
MW510.49 g/mol
LogP4.27
Rot. Bonds7

About [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)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-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294116) has the molecular formula C27H24F2N2O6 and a molecular weight of 510.49 g/mol. Its IUPAC name is [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)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-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID134294116
Molecular FormulaC27H24F2N2O6
Molecular Weight510.49 g/mol
Exact Mass510.16
IUPAC Name[(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)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(F)cc3)c3ccc(F)cc3C)c(=O)oc12
InChIInChI=1S/C27H24F2N2O6/c1-14-13-19(29)9-10-20(14)22(17-5-7-18(28)8-6-17)16(3)36-26(33)15(2)31-25(32)23-24(37-27(31)34)21(35-4)11-12-30-23/h5-13,15-16,22H,1-4H3/t15-,16-,22-/m0/s1
InChIKeyPVZJOPOXVXPZJM-WCJKSRRJSA-N
XLogP4.27
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)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-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294116) is [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)cc3)c3ccc(F)cc3C)c(=O)oc12.
What is the InChIKey of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The InChIKey is PVZJOPOXVXPZJM-WCJKSRRJSA-N. The full InChI is InChI=1S/C27H24F2N2O6/c1-14-13-19(29)9-10-20(14)22(17-5-7-18(28)8-6-17)16(3)36-26(33)15(2)31-25(32)23-24(37-27(31)34)21(35-4)11-12-30-23/h5-13,15-16,22H,1-4H3/t15-,16-,22-/m0/s1.
What are the key properties of [(1S,2S)-1-(4-fluoro-2-methylphenyl)-1-(4-fluorophenyl)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-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 510.49 g/mol, XLogP of 4.27, 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-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is sourced from PubChem (CID 134294116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).