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

C23H26Cl2FN3O4 — CID 162329023

IUPAC6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCC(=O)N1CCN(c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H24FN3O4.2ClH/c1-16(28)17-4-9-20-21(15-17)31-23(30)27(20)10-2-3-22(29)26-13-11-25(12-14-26)19-7-5-18(24)6-8-19;;/h4-9,15H,2-3,10-14H2,1H3;2*1H
InChIKeyNCCPCXITJPPDFJ-UHFFFAOYSA-N
MW498.38 g/mol
LogP3.91
Rot. Bonds6

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

6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride (PubChem CID 162329023) has the molecular formula C23H26Cl2FN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride.

Molecular Properties

Compound Name6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride
PubChem CID162329023
Molecular FormulaC23H26Cl2FN3O4
Molecular Weight498.38 g/mol
Exact Mass497.13
IUPAC Name6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride
SMILESCC(=O)c1ccc2c(c1)oc(=O)n2CCCC(=O)N1CCN(c2ccc(F)cc2)CC1.Cl.Cl
InChIInChI=1S/C23H24FN3O4.2ClH/c1-16(28)17-4-9-20-21(15-17)31-23(30)27(20)10-2-3-22(29)26-13-11-25(12-14-26)19-7-5-18(24)6-8-19;;/h4-9,15H,2-3,10-14H2,1H3;2*1H
InChIKeyNCCPCXITJPPDFJ-UHFFFAOYSA-N
XLogP3.91
TPSA75.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-acetyl-3-[4-(4-pyridin-4-ylpiperazin-1-yl)butyl]-1,3-benzoxazol-2-one
CID 59630071
6-acetyl-3-[4-[4-(2-bromo-4-fluorophenyl)piperazin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59630021
3-[4-[4-(4-methylphenyl)piperazin-1-yl]butyl]-6-prop-1-en-2-yl-1,3-benzoxazol-2-one;dihydrochloride
CID 157312560
6-acetyl-3-[(E)-4-[4-(4-methylphenyl)piperazin-1-yl]but-2-enyl]-1,3-benzoxazol-2-one
CID 143767707
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
3-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-5-(piperidine-1-carbonyl)-1,3-benzoxazol-2-one
CID 46329741
3-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]-6-nitro-1,3-benzoxazol-2-one
CID 39566728
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294
3-(3-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027274
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051

Frequently Asked Questions

What is the IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride?
The IUPAC name of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride (CID 162329023) is 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride.
What is the SMILES notation for 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride?
The canonical SMILES for 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride is CC(=O)c1ccc2c(c1)oc(=O)n2CCCC(=O)N1CCN(c2ccc(F)cc2)CC1.Cl.Cl.
What is the InChIKey of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride?
The InChIKey is NCCPCXITJPPDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O4.2ClH/c1-16(28)17-4-9-20-21(15-17)31-23(30)27(20)10-2-3-22(29)26-13-11-25(12-14-26)19-7-5-18(24)6-8-19;;/h4-9,15H,2-3,10-14H2,1H3;2*1H.
What are the key properties of 6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride?
6-acetyl-3-[4-[4-(4-fluorophenyl)piperazin-1-yl]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride has a molecular weight of 498.38 g/mol, XLogP of 3.91, 6 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]-4-oxobutyl]-1,3-benzoxazol-2-one;dihydrochloride is sourced from PubChem (CID 162329023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).