6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

C23H25BrFN3O3 — CID 59630021

IUPAC6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C23H25BrFN3O3/c1-16(29)17-4-6-21-22(14-17)31-23(30)28(21)9-3-2-8-26-10-12-27(13-11-26)20-7-5-18(25)15-19(20)24/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyFLBAWBZNDRPUPX-UHFFFAOYSA-N
MW490.37 g/mol
LogP4.30
Rot. Bonds7

About 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one

6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (PubChem CID 59630021) has the molecular formula C23H25BrFN3O3 and a molecular weight of 490.37 g/mol. Its IUPAC name is 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
PubChem CID59630021
Molecular FormulaC23H25BrFN3O3
Molecular Weight490.37 g/mol
Exact Mass489.11
IUPAC Name6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C23H25BrFN3O3/c1-16(29)17-4-6-21-22(14-17)31-23(30)28(21)9-3-2-8-26-10-12-27(13-11-26)20-7-5-18(25)15-19(20)24/h4-7,14-15H,2-3,8-13H2,1H3
InChIKeyFLBAWBZNDRPUPX-UHFFFAOYSA-N
XLogP4.30
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 54.30
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 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one (CID 59630021) is 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCCN1CCN(c2ccc(F)cc2Br)CC1.
What is the InChIKey of 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
The InChIKey is FLBAWBZNDRPUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrFN3O3/c1-16(29)17-4-6-21-22(14-17)31-23(30)28(21)9-3-2-8-26-10-12-27(13-11-26)20-7-5-18(25)15-19(20)24/h4-7,14-15H,2-3,8-13H2,1H3.
What are the key properties of 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one has a molecular weight of 490.37 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 59630021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).