7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one

C24H28FN3O3 — CID 58511921

IUPAC7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)OCC(=O)N2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3/c1-18(29)19-4-9-22-23(16-19)31-17-24(30)28(22)11-3-2-10-26-12-14-27(15-13-26)21-7-5-20(25)6-8-21/h4-9,16H,2-3,10-15,17H2,1H3
InChIKeyQSYJEDXYRVNKEK-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.36
Rot. Bonds7

About 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one

7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one (PubChem CID 58511921) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
PubChem CID58511921
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one
SMILESCC(=O)c1ccc2c(c1)OCC(=O)N2CCCCN1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3/c1-18(29)19-4-9-22-23(16-19)31-17-24(30)28(22)11-3-2-10-26-12-14-27(15-13-26)21-7-5-20(25)6-8-21/h4-9,16H,2-3,10-15,17H2,1H3
InChIKeyQSYJEDXYRVNKEK-UHFFFAOYSA-N
XLogP3.36
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The IUPAC name of 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one (CID 58511921) is 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one is CC(=O)c1ccc2c(c1)OCC(=O)N2CCCCN1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
The InChIKey is QSYJEDXYRVNKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-18(29)19-4-9-22-23(16-19)31-17-24(30)28(22)11-3-2-10-26-12-14-27(15-13-26)21-7-5-20(25)6-8-21/h4-9,16H,2-3,10-15,17H2,1H3.
What are the key properties of 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one?
7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one has a molecular weight of 425.50 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyl-4-[4-[4-(4-fluorophenyl)piperazin-1-yl]butyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 58511921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).