5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

C23H30N2O5 — CID 59017263

About 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one

5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (PubChem CID 59017263) has the molecular formula C23H30N2O5 and a molecular weight of 414.50 g/mol. Its IUPAC name is 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
• PubChem CID: 59017263
• Molecular Formula: C23H30N2O5
• Molecular Weight: 414.50 g/mol
• Exact Mass: 414.22
• IUPAC Name: 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
• SMILES: COc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OC(C)(C)C(=O)N3)cc1
• InChI: InChI=1S/C23H30N2O5/c1-22(2,12-14-6-8-15(29-5)9-7-14)24-13-18(27)16-10-11-17(26)19-20(16)30-23(3,4)21(28)25-19/h6-11,18,24,26-27H,12-13H2,1-5H3,(H,25,28)
• InChIKey: DWWHUVWVVWZACF-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 100.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.50
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

The IUPAC name of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one (CID 59017263) is 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one.

What is the SMILES notation for 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

The canonical SMILES for 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is COc1ccc(CC(C)(C)NCC(O)c2ccc(O)c3c2OC(C)(C)C(=O)N3)cc1.

What is the InChIKey of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

The InChIKey is DWWHUVWVVWZACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O5/c1-22(2,12-14-6-8-15(29-5)9-7-14)24-13-18(27)16-10-11-17(26)19-20(16)30-23(3,4)21(28)25-19/h6-11,18,24,26-27H,12-13H2,1-5H3,(H,25,28).

What are the key properties of 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one?

5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one has a molecular weight of 414.50 g/mol, XLogP of 3.15, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-hydroxy-8-[1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 59017263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).