ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate

C18H21N3O5 — CID 155518642

IUPACethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O
InChIInChI=1S/C18H21N3O5/c1-3-25-17(23)9-16-18(24)20(2)13-8-12(4-5-15(13)26-16)14(22)10-21-7-6-19-11-21/h4-8,11,14,16,22H,3,9-10H2,1-2H3
InChIKeyVHBITQXCCJDJCU-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.29
Rot. Bonds6

About ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate

ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate (PubChem CID 155518642) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
PubChem CID155518642
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Nameethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate
SMILESCCOC(=O)CC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O
InChIInChI=1S/C18H21N3O5/c1-3-25-17(23)9-16-18(24)20(2)13-8-12(4-5-15(13)26-16)14(22)10-21-7-6-19-11-21/h4-8,11,14,16,22H,3,9-10H2,1-2H3
InChIKeyVHBITQXCCJDJCU-UHFFFAOYSA-N
XLogP1.29
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
The IUPAC name of ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate (CID 155518642) is ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
The canonical SMILES for ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate is CCOC(=O)CC1Oc2ccc(C(O)Cn3ccnc3)cc2N(C)C1=O.
What is the InChIKey of ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
The InChIKey is VHBITQXCCJDJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-3-25-17(23)9-16-18(24)20(2)13-8-12(4-5-15(13)26-16)14(22)10-21-7-6-19-11-21/h4-8,11,14,16,22H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate?
ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate has a molecular weight of 359.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1-hydroxy-2-imidazol-1-ylethyl)-4-methyl-3-oxo-1,4-benzoxazin-2-yl]acetate is sourced from PubChem (CID 155518642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).