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

C26H32FN3O4 — CID 58511883

IUPAC2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate
SMILESCC(=O)OCCC1Oc2ccccc2N(CCCCN2CCN(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C26H32FN3O4/c1-20(31)33-19-12-25-26(32)30(23-6-2-3-7-24(23)34-25)14-5-4-13-28-15-17-29(18-16-28)22-10-8-21(27)9-11-22/h2-3,6-11,25H,4-5,12-19H2,1H3
InChIKeySBFAELIZWBQUGR-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.48
Rot. Bonds9

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

2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate (PubChem CID 58511883) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate
PubChem CID58511883
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate
SMILESCC(=O)OCCC1Oc2ccccc2N(CCCCN2CCN(c3ccc(F)cc3)CC2)C1=O
InChIInChI=1S/C26H32FN3O4/c1-20(31)33-19-12-25-26(32)30(23-6-2-3-7-24(23)34-25)14-5-4-13-28-15-17-29(18-16-28)22-10-8-21(27)9-11-22/h2-3,6-11,25H,4-5,12-19H2,1H3
InChIKeySBFAELIZWBQUGR-UHFFFAOYSA-N
XLogP3.48
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.48
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 acetate?
The IUPAC name of 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate (CID 58511883) is 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate.
What is the SMILES notation for 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate?
The canonical SMILES for 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate is CC(=O)OCCC1Oc2ccccc2N(CCCCN2CCN(c3ccc(F)cc3)CC2)C1=O.
What is the InChIKey of 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate?
The InChIKey is SBFAELIZWBQUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-20(31)33-19-12-25-26(32)30(23-6-2-3-7-24(23)34-25)14-5-4-13-28-15-17-29(18-16-28)22-10-8-21(27)9-11-22/h2-3,6-11,25H,4-5,12-19H2,1H3.
What are the key properties of 2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate?
2-[4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-3-oxo-1,4-benzoxazin-2-yl]ethyl acetate has a molecular weight of 469.56 g/mol, XLogP of 3.48, 9 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 acetate is sourced from PubChem (CID 58511883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).