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

C26H30FN3O3 — CID 58511965

IUPAC6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CC1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C26H30FN3O3/c1-18(31)20-5-10-24-25(16-20)33-26(32)30(24)17-19-3-2-4-23(15-19)29-13-11-28(12-14-29)22-8-6-21(27)7-9-22/h5-10,16,19,23H,2-4,11-15,17H2,1H3
InChIKeyGRNPRAGRVJMAIU-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.32
Rot. Bonds5

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

6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one (PubChem CID 58511965) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one
PubChem CID58511965
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Name6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CC1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1
InChIInChI=1S/C26H30FN3O3/c1-18(31)20-5-10-24-25(16-20)33-26(32)30(24)17-19-3-2-4-23(15-19)29-13-11-28(12-14-29)22-8-6-21(27)7-9-22/h5-10,16,19,23H,2-4,11-15,17H2,1H3
InChIKeyGRNPRAGRVJMAIU-UHFFFAOYSA-N
XLogP4.32
TPSA58.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one?
The IUPAC name of 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one (CID 58511965) is 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one is CC(=O)c1ccc2c(c1)oc(=O)n2CC1CCCC(N2CCN(c3ccc(F)cc3)CC2)C1.
What is the InChIKey of 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one?
The InChIKey is GRNPRAGRVJMAIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-18(31)20-5-10-24-25(16-20)33-26(32)30(24)17-19-3-2-4-23(15-19)29-13-11-28(12-14-29)22-8-6-21(27)7-9-22/h5-10,16,19,23H,2-4,11-15,17H2,1H3.
What are the key properties of 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one?
6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one has a molecular weight of 451.54 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetyl-3-[[3-[4-(4-fluorophenyl)piperazin-1-yl]cyclohexyl]methyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 58511965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).