4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one

C29H25FN4O4 — CID 126842803

IUPAC4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H25FN4O4/c30-22-7-9-23(10-8-22)32-12-14-33(15-13-32)28(35)18-34-29(36)24(17-25(31-34)20-4-2-1-3-5-20)21-6-11-26-27(16-21)38-19-37-26/h1-11,16-17H,12-15,18-19H2
InChIKeyDKBJCPAUOFOHLA-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.79
Rot. Bonds5

About 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one

4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one (PubChem CID 126842803) has the molecular formula C29H25FN4O4 and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
PubChem CID126842803
Molecular FormulaC29H25FN4O4
Molecular Weight512.54 g/mol
Exact Mass512.19
IUPAC Name4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one
SMILESO=C(Cn1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C29H25FN4O4/c30-22-7-9-23(10-8-22)32-12-14-33(15-13-32)28(35)18-34-29(36)24(17-25(31-34)20-4-2-1-3-5-20)21-6-11-26-27(16-21)38-19-37-26/h1-11,16-17H,12-15,18-19H2
InChIKeyDKBJCPAUOFOHLA-UHFFFAOYSA-N
XLogP3.79
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one (CID 126842803) is 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one is O=C(Cn1nc(-c2ccccc2)cc(-c2ccc3c(c2)OCO3)c1=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
The InChIKey is DKBJCPAUOFOHLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O4/c30-22-7-9-23(10-8-22)32-12-14-33(15-13-32)28(35)18-34-29(36)24(17-25(31-34)20-4-2-1-3-5-20)21-6-11-26-27(16-21)38-19-37-26/h1-11,16-17H,12-15,18-19H2.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one?
4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one has a molecular weight of 512.54 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-6-phenylpyridazin-3-one is sourced from PubChem (CID 126842803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).