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

C23H23N5O4 — CID 68688090

IUPAC6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIInChI=1S/C23H23N5O4/c29-20-13-32-19-10-9-15(12-17(19)24-20)22-25-23(27-26-22)18-8-4-5-11-28(18)21(30)14-31-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,(H,24,29)(H,25,26,27)/t18-/m1/s1
InChIKeyPGCSDTDTLCOUOY-GOSISDBHSA-N
MW433.47 g/mol
LogP2.94
Rot. Bonds5

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

6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 68688090) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one
PubChem CID68688090
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1
InChIInChI=1S/C23H23N5O4/c29-20-13-32-19-10-9-15(12-17(19)24-20)22-25-23(27-26-22)18-8-4-5-11-28(18)21(30)14-31-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,(H,24,29)(H,25,26,27)/t18-/m1/s1
InChIKeyPGCSDTDTLCOUOY-GOSISDBHSA-N
XLogP2.94
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one (CID 68688090) is 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(-c3n[nH]c([C@H]4CCCCN4C(=O)COc4ccccc4)n3)cc2N1.
What is the InChIKey of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is PGCSDTDTLCOUOY-GOSISDBHSA-N. The full InChI is InChI=1S/C23H23N5O4/c29-20-13-32-19-10-9-15(12-17(19)24-20)22-25-23(27-26-22)18-8-4-5-11-28(18)21(30)14-31-16-6-2-1-3-7-16/h1-3,6-7,9-10,12,18H,4-5,8,11,13-14H2,(H,24,29)(H,25,26,27)/t18-/m1/s1.
What are the key properties of 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one?
6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 433.47 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[(2R)-1-(2-phenoxyacetyl)piperidin-2-yl]-1H-1,2,4-triazol-3-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68688090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).