methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate

C33H38FN3O5 — CID 70669729

About methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate

methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate (PubChem CID 70669729) has the molecular formula C33H38FN3O5 and a molecular weight of 575.68 g/mol. Its IUPAC name is methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
• PubChem CID: 70669729
• Molecular Formula: C33H38FN3O5
• Molecular Weight: 575.68 g/mol
• Exact Mass: 575.28
• IUPAC Name: methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
• SMILES: COC(=O)Cc1ccc(OCCC2Oc3ccccc3N(CCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
• InChI: InChI=1S/C33H38FN3O5/c1-40-32(38)24-25-8-14-28(15-9-25)41-23-16-31-33(39)37(29-6-2-3-7-30(29)42-31)18-5-4-17-35-19-21-36(22-20-35)27-12-10-26(34)11-13-27/h2-3,6-15,31H,4-5,16-24H2,1H3
• InChIKey: FLRLTTOPCYILKD-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 71.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?

The IUPAC name of methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate (CID 70669729) is methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate.

What is the SMILES notation for methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?

The canonical SMILES for methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate is COC(=O)Cc1ccc(OCCC2Oc3ccccc3N(CCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1.

What is the InChIKey of methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?

The InChIKey is FLRLTTOPCYILKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN3O5/c1-40-32(38)24-25-8-14-28(15-9-25)41-23-16-31-33(39)37(29-6-2-3-7-30(29)42-31)18-5-4-17-35-19-21-36(22-20-35)27-12-10-26(34)11-13-27/h2-3,6-15,31H,4-5,16-24H2,1H3.

What are the key properties of methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate?

methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate has a molecular weight of 575.68 g/mol, XLogP of 4.71, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate is sourced from PubChem (CID 70669729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).