[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

C20H21N3O5 — CID 71656298

IUPAC[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)C(COC(=O)c1cncn1[C@H](C)c1ccccc1)N1C=COC=C1
InChIInChI=1S/C20H21N3O5/c1-15(16-6-4-3-5-7-16)23-14-21-12-17(23)20(25)28-13-18(19(24)26-2)22-8-10-27-11-9-22/h3-12,14-15,18H,13H2,1-2H3/t15-,18?/m1/s1
InChIKeyOXMUJGLUNARZQE-NNJIEVJOSA-N
MW383.40 g/mol
LogP2.47
Rot. Bonds7

About [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate

[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (PubChem CID 71656298) has the molecular formula C20H21N3O5 and a molecular weight of 383.40 g/mol. Its IUPAC name is [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.

Molecular Properties

Compound Name[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
PubChem CID71656298
Molecular FormulaC20H21N3O5
Molecular Weight383.40 g/mol
Exact Mass383.15
IUPAC Name[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
SMILESCOC(=O)C(COC(=O)c1cncn1[C@H](C)c1ccccc1)N1C=COC=C1
InChIInChI=1S/C20H21N3O5/c1-15(16-6-4-3-5-7-16)23-14-21-12-17(23)20(25)28-13-18(19(24)26-2)22-8-10-27-11-9-22/h3-12,14-15,18H,13H2,1-2H3/t15-,18?/m1/s1
InChIKeyOXMUJGLUNARZQE-NNJIEVJOSA-N
XLogP2.47
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The IUPAC name of [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate (CID 71656298) is [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate.
What is the SMILES notation for [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The canonical SMILES for [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is COC(=O)C(COC(=O)c1cncn1[C@H](C)c1ccccc1)N1C=COC=C1.
What is the InChIKey of [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
The InChIKey is OXMUJGLUNARZQE-NNJIEVJOSA-N. The full InChI is InChI=1S/C20H21N3O5/c1-15(16-6-4-3-5-7-16)23-14-21-12-17(23)20(25)28-13-18(19(24)26-2)22-8-10-27-11-9-22/h3-12,14-15,18H,13H2,1-2H3/t15-,18?/m1/s1.
What are the key properties of [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate?
[3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate has a molecular weight of 383.40 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-2-(1,4-oxazin-4-yl)-3-oxopropyl] 3-[(1R)-1-phenylethyl]imidazole-4-carboxylate is sourced from PubChem (CID 71656298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).