2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate

C31H34FN3O4 — CID 58511927

IUPAC2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate
SMILESO=C(OCCC1Oc2ccccc2N(CCCCN2CCN(c3ccc(F)cc3)CC2)C1=O)c1ccccc1
InChIInChI=1S/C31H34FN3O4/c32-25-12-14-26(15-13-25)34-21-19-33(20-22-34)17-6-7-18-35-27-10-4-5-11-28(27)39-29(30(35)36)16-23-38-31(37)24-8-2-1-3-9-24/h1-5,8-15,29H,6-7,16-23H2
InChIKeyREJABKIDHFKIFB-UHFFFAOYSA-N
MW531.63 g/mol
LogP4.77
Rot. Bonds10

About 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate

2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate (PubChem CID 58511927) has the molecular formula C31H34FN3O4 and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate
PubChem CID58511927
Molecular FormulaC31H34FN3O4
Molecular Weight531.63 g/mol
Exact Mass531.25
IUPAC Name2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate
SMILESO=C(OCCC1Oc2ccccc2N(CCCCN2CCN(c3ccc(F)cc3)CC2)C1=O)c1ccccc1
InChIInChI=1S/C31H34FN3O4/c32-25-12-14-26(15-13-25)34-21-19-33(20-22-34)17-6-7-18-35-27-10-4-5-11-28(27)39-29(30(35)36)16-23-38-31(37)24-8-2-1-3-9-24/h1-5,8-15,29H,6-7,16-23H2
InChIKeyREJABKIDHFKIFB-UHFFFAOYSA-N
XLogP4.77
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate?
The IUPAC name of 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate (CID 58511927) is 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate.
What is the SMILES notation for 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate?
The canonical SMILES for 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate is O=C(OCCC1Oc2ccccc2N(CCCCN2CCN(c3ccc(F)cc3)CC2)C1=O)c1ccccc1.
What is the InChIKey of 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate?
The InChIKey is REJABKIDHFKIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O4/c32-25-12-14-26(15-13-25)34-21-19-33(20-22-34)17-6-7-18-35-27-10-4-5-11-28(27)39-29(30(35)36)16-23-38-31(37)24-8-2-1-3-9-24/h1-5,8-15,29H,6-7,16-23H2.
What are the key properties of 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate?
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate has a molecular weight of 531.63 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl benzoate is sourced from PubChem (CID 58511927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).