5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C23H27N5O4 — CID 68874123

IUPAC5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(CCC1(c2ccccc2)N=CN=N1)CNCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C23H27N5O4/c1-15(9-10-23(25-14-26-28-23)16-5-3-2-4-6-16)11-24-12-19(30)17-7-8-18(29)21-22(17)32-13-20(31)27-21/h2-8,14-15,19,24,29-30H,9-13H2,1H3,(H,27,31)
InChIKeyFJMBCEYXBVCIMD-UHFFFAOYSA-N
MW437.50 g/mol
LogP3.11
Rot. Bonds9

About 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 68874123) has the molecular formula C23H27N5O4 and a molecular weight of 437.50 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID68874123
Molecular FormulaC23H27N5O4
Molecular Weight437.50 g/mol
Exact Mass437.21
IUPAC Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(CCC1(c2ccccc2)N=CN=N1)CNCC(O)c1ccc(O)c2c1OCC(=O)N2
InChIInChI=1S/C23H27N5O4/c1-15(9-10-23(25-14-26-28-23)16-5-3-2-4-6-16)11-24-12-19(30)17-7-8-18(29)21-22(17)32-13-20(31)27-21/h2-8,14-15,19,24,29-30H,9-13H2,1H3,(H,27,31)
InChIKeyFJMBCEYXBVCIMD-UHFFFAOYSA-N
XLogP3.11
TPSA127.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 53.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 68874123) is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(CCC1(c2ccccc2)N=CN=N1)CNCC(O)c1ccc(O)c2c1OCC(=O)N2.
What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is FJMBCEYXBVCIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4/c1-15(9-10-23(25-14-26-28-23)16-5-3-2-4-6-16)11-24-12-19(30)17-7-8-18(29)21-22(17)32-13-20(31)27-21/h2-8,14-15,19,24,29-30H,9-13H2,1H3,(H,27,31).
What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 437.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-4-(3-phenyl-1,2,4-triazol-3-yl)butyl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 68874123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).