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

C26H22F2N2O6 — CID 134294125

IUPAC[(2S)-1,1-bis(3-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(c3cccc(F)c3)c3cccc(F)c3)c(=O)oc12
InChIInChI=1S/C26H22F2N2O6/c1-14(30-24(31)22-23(36-26(30)33)20(34-3)10-11-29-22)25(32)35-15(2)21(16-6-4-8-18(27)12-16)17-7-5-9-19(28)13-17/h4-15,21H,1-3H3/t14-,15-/m0/s1
InChIKeyWZIQZLZAUKBPMC-GJZGRUSLSA-N
MW496.47 g/mol
LogP3.96
Rot. Bonds7

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

[(2S)-1,1-bis(3-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294125) has the molecular formula C26H22F2N2O6 and a molecular weight of 496.47 g/mol. Its IUPAC name is [(2S)-1,1-bis(3-fluorophenyl)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(3-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID134294125
Molecular FormulaC26H22F2N2O6
Molecular Weight496.47 g/mol
Exact Mass496.14
IUPAC Name[(2S)-1,1-bis(3-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(c3cccc(F)c3)c3cccc(F)c3)c(=O)oc12
InChIInChI=1S/C26H22F2N2O6/c1-14(30-24(31)22-23(36-26(30)33)20(34-3)10-11-29-22)25(32)35-15(2)21(16-6-4-8-18(27)12-16)17-7-5-9-19(28)13-17/h4-15,21H,1-3H3/t14-,15-/m0/s1
InChIKeyWZIQZLZAUKBPMC-GJZGRUSLSA-N
XLogP3.96
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.47
LogP ≤ 53.96
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(3-fluorophenyl)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(3-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294125) is [(2S)-1,1-bis(3-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 [(2S)-1,1-bis(3-fluorophenyl)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(3-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(c3cccc(F)c3)c3cccc(F)c3)c(=O)oc12.
What is the InChIKey of [(2S)-1,1-bis(3-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The InChIKey is WZIQZLZAUKBPMC-GJZGRUSLSA-N. The full InChI is InChI=1S/C26H22F2N2O6/c1-14(30-24(31)22-23(36-26(30)33)20(34-3)10-11-29-22)25(32)35-15(2)21(16-6-4-8-18(27)12-16)17-7-5-9-19(28)13-17/h4-15,21H,1-3H3/t14-,15-/m0/s1.
What are the key properties of [(2S)-1,1-bis(3-fluorophenyl)propan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
[(2S)-1,1-bis(3-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 496.47 g/mol, XLogP of 3.96, 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(3-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 134294125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).