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

C23H30N2O4 — CID 45483844

IUPAC5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIInChI=1S/C23H30N2O4/c1-14(2)16-7-5-15(6-8-16)11-23(3,4)24-12-19(27)17-9-10-18(26)21-22(17)29-13-20(28)25-21/h5-10,14,19,24,26-27H,11-13H2,1-4H3,(H,25,28)
InChIKeyNUVMTNRDBTVIOF-UHFFFAOYSA-N
MW398.50 g/mol
LogP3.49
Rot. Bonds7

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

5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 45483844) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID45483844
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Name5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1
InChIInChI=1S/C23H30N2O4/c1-14(2)16-7-5-15(6-8-16)11-23(3,4)24-12-19(27)17-9-10-18(26)21-22(17)29-13-20(28)25-21/h5-10,14,19,24,26-27H,11-13H2,1-4H3,(H,25,28)
InChIKeyNUVMTNRDBTVIOF-UHFFFAOYSA-N
XLogP3.49
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 45483844) is 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is CC(C)c1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)cc1.
What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NUVMTNRDBTVIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-14(2)16-7-5-15(6-8-16)11-23(3,4)24-12-19(27)17-9-10-18(26)21-22(17)29-13-20(28)25-21/h5-10,14,19,24,26-27H,11-13H2,1-4H3,(H,25,28).
What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 398.50 g/mol, XLogP of 3.49, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-8-[1-hydroxy-2-[[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 45483844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).