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

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

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Related Compounds

Emd 95885
CID 177328
3-(1-Piperidinopropyl)-6-propanoyl benzoxazolin-2-one, 6
CID 10313682
6-acetyl-3-(4-(4-(4-fluorophenyl)piperazin-1-yl)butyl)benzo(d)oxazol-2(3H)-one
CID 24763643
2(3H)-Benzoxazolone, 6-benzoyl-3-methyl-
CID 657655
3-[4-[4-(4-Acetylphenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one
CID 8128871
6-[4-[4-(2-Methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-benzoxazol-2-one
CID 10408385
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10693778
6-[3-(4-Benzylpiperazin-1-yl)propanoyl]-3-methyl-1,3-benzoxazol-2-one
CID 14556336
benzyl 4-[3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propyl]piperazine-1-carboxylate
CID 25264721
US10226452, Example 37
CID 118513843
3-{2-[4-(4-Fluoro-benzoyl)-piperidin-1-yl]-ethyl}-6-{4-[4-(2-methoxy-phenyl)-piperazin-1-yl]-butyl}-3H-benzooxazol-2-one
CID 19437835
6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629991

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).