[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate

C26H22ClFN2O7 — CID 134294127

IUPAC[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-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](Oc3ccccc3)c3ccc(F)cc3Cl)c(=O)oc12
InChIInChI=1S/C26H22ClFN2O7/c1-14(30-24(31)21-23(37-26(30)33)20(34-3)11-12-29-21)25(32)35-15(2)22(36-17-7-5-4-6-8-17)18-10-9-16(28)13-19(18)27/h4-15,22H,1-3H3/t14-,15-,22-/m0/s1
InChIKeyVYGCQJDLPOHZPB-DFFLPILJSA-N
MW528.92 g/mol
LogP4.46
Rot. Bonds8

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

[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (PubChem CID 134294127) has the molecular formula C26H22ClFN2O7 and a molecular weight of 528.92 g/mol. Its IUPAC name is [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-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-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate
PubChem CID134294127
Molecular FormulaC26H22ClFN2O7
Molecular Weight528.92 g/mol
Exact Mass528.11
IUPAC Name[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-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](Oc3ccccc3)c3ccc(F)cc3Cl)c(=O)oc12
InChIInChI=1S/C26H22ClFN2O7/c1-14(30-24(31)21-23(37-26(30)33)20(34-3)11-12-29-21)25(32)35-15(2)22(36-17-7-5-4-6-8-17)18-10-9-16(28)13-19(18)27/h4-15,22H,1-3H3/t14-,15-,22-/m0/s1
InChIKeyVYGCQJDLPOHZPB-DFFLPILJSA-N
XLogP4.46
TPSA109.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.92
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-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-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate (CID 134294127) is [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-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-chloro-4-fluorophenyl)-1-phenoxypropan-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-chloro-4-fluorophenyl)-1-phenoxypropan-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](Oc3ccccc3)c3ccc(F)cc3Cl)c(=O)oc12.
What is the InChIKey of [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
The InChIKey is VYGCQJDLPOHZPB-DFFLPILJSA-N. The full InChI is InChI=1S/C26H22ClFN2O7/c1-14(30-24(31)21-23(37-26(30)33)20(34-3)11-12-29-21)25(32)35-15(2)22(36-17-7-5-4-6-8-17)18-10-9-16(28)13-19(18)27/h4-15,22H,1-3H3/t14-,15-,22-/m0/s1.
What are the key properties of [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate?
[(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate has a molecular weight of 528.92 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2-chloro-4-fluorophenyl)-1-phenoxypropan-2-yl] (2S)-2-(8-methoxy-2,4-dioxopyrido[2,3-e][1,3]oxazin-3-yl)propanoate is sourced from PubChem (CID 134294127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).