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

C24H28FN3O3 — CID 58511918

IUPAC6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCC(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3/c1-17(26-12-14-27(15-13-26)21-8-6-20(25)7-9-21)4-3-11-28-22-10-5-19(18(2)29)16-23(22)31-24(28)30/h5-10,16-17H,3-4,11-15H2,1-2H3
InChIKeyLXKIXCJVBQNCJZ-UHFFFAOYSA-N
MW425.50 g/mol
LogP3.93
Rot. Bonds7

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

6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (PubChem CID 58511918) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
PubChem CID58511918
Molecular FormulaC24H28FN3O3
Molecular Weight425.50 g/mol
Exact Mass425.21
IUPAC Name6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCC(C)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C24H28FN3O3/c1-17(26-12-14-27(15-13-26)21-8-6-20(25)7-9-21)4-3-11-28-22-10-5-19(18(2)29)16-23(22)31-24(28)30/h5-10,16-17H,3-4,11-15H2,1-2H3
InChIKeyLXKIXCJVBQNCJZ-UHFFFAOYSA-N
XLogP3.93
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one (CID 58511918) is 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CCCC(C)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
The InChIKey is LXKIXCJVBQNCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN3O3/c1-17(26-12-14-27(15-13-26)21-8-6-20(25)7-9-21)4-3-11-28-22-10-5-19(18(2)29)16-23(22)31-24(28)30/h5-10,16-17H,3-4,11-15H2,1-2H3.
What are the key properties of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one has a molecular weight of 425.50 g/mol, XLogP of 3.93, 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-(4-fluorophenyl)piperazin-1-yl]pentyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).