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

IUPACmethyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCC2Oc3ccccc3N(CCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=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
InChIKeyFLRLTTOPCYILKD-UHFFFAOYSA-N
MW575.68 g/mol
LogP4.71
Rot. Bonds12

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 Namemethyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
PubChem CID70669729
Molecular FormulaC33H38FN3O5
Molecular Weight575.68 g/mol
Exact Mass575.28
IUPAC Namemethyl 2-[4-[2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCCC2Oc3ccccc3N(CCCCN3CCN(c4ccc(F)cc4)CC3)C2=O)cc1
InChIInChI=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
InChIKeyFLRLTTOPCYILKD-UHFFFAOYSA-N
XLogP4.71
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.68
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).