4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one

C28H37N3O7 — CID 21072840

About 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one

4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one (PubChem CID 21072840) has the molecular formula C28H37N3O7 and a molecular weight of 527.62 g/mol. Its IUPAC name is 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one.

Molecular Properties

• Compound Name: 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one
• PubChem CID: 21072840
• Molecular Formula: C28H37N3O7
• Molecular Weight: 527.62 g/mol
• Exact Mass: 527.26
• IUPAC Name: 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one
• SMILES: CCC1(CC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)c2c(OC)cccc21
• InChI: InChI=1S/C28H37N3O7/c1-6-28(7-2)18-9-8-10-21(36-5)24(18)31(26(35)38-28)14-13-27(3,4)29-15-20(33)17-11-12-19(32)23-25(17)37-16-22(34)30-23/h8-12,20,29,32-33H,6-7,13-16H2,1-5H3,(H,30,34)
• InChIKey: PLRFNRNRSYEGPE-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 129.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.62
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one?

The IUPAC name of 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one (CID 21072840) is 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one.

What is the SMILES notation for 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one?

The canonical SMILES for 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one is CCC1(CC)OC(=O)N(CCC(C)(C)NCC(O)c2ccc(O)c3c2OCC(=O)N3)c2c(OC)cccc21.

What is the InChIKey of 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one?

The InChIKey is PLRFNRNRSYEGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O7/c1-6-28(7-2)18-9-8-10-21(36-5)24(18)31(26(35)38-28)14-13-27(3,4)29-15-20(33)17-11-12-19(32)23-25(17)37-16-22(34)30-23/h8-12,20,29,32-33H,6-7,13-16H2,1-5H3,(H,30,34).

What are the key properties of 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one?

4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one has a molecular weight of 527.62 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4-diethyl-1-[3-[[2-hydroxy-2-(5-hydroxy-3-oxo-4H-1,4-benzoxazin-8-yl)ethyl]amino]-3-methylbutyl]-8-methoxy-3,1-benzoxazin-2-one is sourced from PubChem (CID 21072840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).