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

C26H20F4N2O6 — CID 134294121

IUPAC[(2S)-1,1-bis(2,4-difluorophenyl)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(c3ccc(F)cc3F)c3ccc(F)cc3F)c(=O)oc12
InChIInChI=1S/C26H20F4N2O6/c1-12(32-24(33)22-23(38-26(32)35)20(36-3)8-9-31-22)25(34)37-13(2)21(16-6-4-14(27)10-18(16)29)17-7-5-15(28)11-19(17)30/h4-13,21H,1-3H3/t12-,13-/m0/s1
InChIKeyFLYNAHHNZMWLBJ-STQMWFEESA-N
MW532.45 g/mol
LogP4.24
Rot. Bonds7

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

[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294121) has the molecular formula C26H20F4N2O6 and a molecular weight of 532.45 g/mol. Its IUPAC name is [(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID134294121
Molecular FormulaC26H20F4N2O6
Molecular Weight532.45 g/mol
Exact Mass532.13
IUPAC Name[(2S)-1,1-bis(2,4-difluorophenyl)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(c3ccc(F)cc3F)c3ccc(F)cc3F)c(=O)oc12
InChIInChI=1S/C26H20F4N2O6/c1-12(32-24(33)22-23(38-26(32)35)20(36-3)8-9-31-22)25(34)37-13(2)21(16-6-4-14(27)10-18(16)29)17-7-5-15(28)11-19(17)30/h4-13,21H,1-3H3/t12-,13-/m0/s1
InChIKeyFLYNAHHNZMWLBJ-STQMWFEESA-N
XLogP4.24
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The IUPAC name of [(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294121) is [(2S)-1,1-bis(2,4-difluorophenyl)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 [(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The canonical SMILES for [(2S)-1,1-bis(2,4-difluorophenyl)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(c3ccc(F)cc3F)c3ccc(F)cc3F)c(=O)oc12.
What is the InChIKey of [(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The InChIKey is FLYNAHHNZMWLBJ-STQMWFEESA-N. The full InChI is InChI=1S/C26H20F4N2O6/c1-12(32-24(33)22-23(38-26(32)35)20(36-3)8-9-31-22)25(34)37-13(2)21(16-6-4-14(27)10-18(16)29)17-7-5-15(28)11-19(17)30/h4-13,21H,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
[(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 532.45 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-bis(2,4-difluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is sourced from PubChem (CID 134294121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).