6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one

C23H22N4O5 — CID 68687271

IUPAC6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIInChI=1S/C23H22N4O5/c28-20-13-31-19-10-9-15(12-17(19)24-20)22-25-23(32-26-22)18-8-4-5-11-27(18)21(29)14-30-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,(H,24,28)/t18-/m1/s1
InChIKeyFGNVSMVXBSTFCT-GOSISDBHSA-N
MW434.45 g/mol
LogP3.20
Rot. Bonds5

About 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one

6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 68687271) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one
PubChem CID68687271
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIInChI=1S/C23H22N4O5/c28-20-13-31-19-10-9-15(12-17(19)24-20)22-25-23(32-26-22)18-8-4-5-11-27(18)21(29)14-30-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,(H,24,28)/t18-/m1/s1
InChIKeyFGNVSMVXBSTFCT-GOSISDBHSA-N
XLogP3.20
TPSA106.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one (CID 68687271) is 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3noc([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1.
What is the InChIKey of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FGNVSMVXBSTFCT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H22N4O5/c28-20-13-31-19-10-9-15(12-17(19)24-20)22-25-23(32-26-22)18-8-4-5-11-27(18)21(29)14-30-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,(H,24,28)/t18-/m1/s1.
What are the key properties of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one?
6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 434.45 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1,2,4-oxadiazol-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68687271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).