3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

C23H27FN4O3 — CID 68501463

IUPAC3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(C)C4CC4)C(=O)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C23H27FN4O3/c1-13-14(2)22(30)26-25-20(13)11-16-4-7-19(24)18(10-16)23(31)27-8-9-28(21(29)12-27)15(3)17-5-6-17/h4,7,10,15,17H,5-6,8-9,11-12H2,1-3H3,(H,26,30)
InChIKeySVQVQIVSVKNQPH-UHFFFAOYSA-N
MW426.49 g/mol
LogP2.20
Rot. Bonds5

About 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one

3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (PubChem CID 68501463) has the molecular formula C23H27FN4O3 and a molecular weight of 426.49 g/mol. Its IUPAC name is 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
PubChem CID68501463
Molecular FormulaC23H27FN4O3
Molecular Weight426.49 g/mol
Exact Mass426.21
IUPAC Name3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one
SMILESCc1c(Cc2ccc(F)c(C(=O)N3CCN(C(C)C4CC4)C(=O)C3)c2)n[nH]c(=O)c1C
InChIInChI=1S/C23H27FN4O3/c1-13-14(2)22(30)26-25-20(13)11-16-4-7-19(24)18(10-16)23(31)27-8-9-28(21(29)12-27)15(3)17-5-6-17/h4,7,10,15,17H,5-6,8-9,11-12H2,1-3H3,(H,26,30)
InChIKeySVQVQIVSVKNQPH-UHFFFAOYSA-N
XLogP2.20
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The IUPAC name of 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one (CID 68501463) is 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The canonical SMILES for 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is Cc1c(Cc2ccc(F)c(C(=O)N3CCN(C(C)C4CC4)C(=O)C3)c2)n[nH]c(=O)c1C.
What is the InChIKey of 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
The InChIKey is SVQVQIVSVKNQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3/c1-13-14(2)22(30)26-25-20(13)11-16-4-7-19(24)18(10-16)23(31)27-8-9-28(21(29)12-27)15(3)17-5-6-17/h4,7,10,15,17H,5-6,8-9,11-12H2,1-3H3,(H,26,30).
What are the key properties of 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one?
3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one has a molecular weight of 426.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[4-(1-cyclopropylethyl)-3-oxopiperazine-1-carbonyl]-4-fluorophenyl]methyl]-4,5-dimethyl-1H-pyridazin-6-one is sourced from PubChem (CID 68501463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).