3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one

C27H23F2N3O5 — CID 10074949

IUPAC3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c(F)cccc1F
InChIInChI=1S/C27H23F2N3O5/c28-19-2-1-3-20(29)25(19)26(33)18-5-6-21-23(13-18)37-27(34)32(21)15-31-10-8-30(9-11-31)14-17-4-7-22-24(12-17)36-16-35-22/h1-7,12-13H,8-11,14-16H2
InChIKeyFKSBKHXPMCGHEF-UHFFFAOYSA-N
MW507.49 g/mol
LogP3.61
Rot. Bonds6

About 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one

3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one (PubChem CID 10074949) has the molecular formula C27H23F2N3O5 and a molecular weight of 507.49 g/mol. Its IUPAC name is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one
PubChem CID10074949
Molecular FormulaC27H23F2N3O5
Molecular Weight507.49 g/mol
Exact Mass507.16
IUPAC Name3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2c(c1)oc(=O)n2CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c(F)cccc1F
InChIInChI=1S/C27H23F2N3O5/c28-19-2-1-3-20(29)25(19)26(33)18-5-6-21-23(13-18)37-27(34)32(21)15-31-10-8-30(9-11-31)14-17-4-7-22-24(12-17)36-16-35-22/h1-7,12-13H,8-11,14-16H2
InChIKeyFKSBKHXPMCGHEF-UHFFFAOYSA-N
XLogP3.61
TPSA77.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.49
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17368579
6-benzoyl-3-(piperidin-1-ylmethyl)-1,3-benzoxazol-2-one
CID 3062964
2-[6-(3-fluorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 11723196
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(2-fluorophenyl)-2-oxoacetamide
CID 44892087
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 8559413
1,3-benzodioxol-5-yl-(2,4,6-trifluorophenyl)methanone
CID 43338555
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetic acid;hydrochloride
CID 17221250
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-(2-fluorophenyl)ethanol
CID 51113622
7-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoro-4-oxo-1H-[1,3]thiazeto[3,2-a]quinoline-3-carboxylic acid
CID 86574571
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone
CID 2361184
[3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]phenyl]methanamine
CID 39147920

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one?
The IUPAC name of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one (CID 10074949) is 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one is O=C(c1ccc2c(c1)oc(=O)n2CN1CCN(Cc2ccc3c(c2)OCO3)CC1)c1c(F)cccc1F.
What is the InChIKey of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one?
The InChIKey is FKSBKHXPMCGHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N3O5/c28-19-2-1-3-20(29)25(19)26(33)18-5-6-21-23(13-18)37-27(34)32(21)15-31-10-8-30(9-11-31)14-17-4-7-22-24(12-17)36-16-35-22/h1-7,12-13H,8-11,14-16H2.
What are the key properties of 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one?
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one has a molecular weight of 507.49 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-6-(2,6-difluorobenzoyl)-1,3-benzoxazol-2-one is sourced from PubChem (CID 10074949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).