2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

C27H25FN2O2 — CID 69397889

IUPAC2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2ccccc2)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C27H25FN2O2/c1-19-26(23-13-6-7-14-25(23)32-2)24(16-15-20-11-8-12-22(28)17-20)27(31)30(29-19)18-21-9-4-3-5-10-21/h3-14,17H,15-16,18H2,1-2H3
InChIKeySMBSHYZBIVLRGD-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.20
Rot. Bonds7

About 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (PubChem CID 69397889) has the molecular formula C27H25FN2O2 and a molecular weight of 428.51 g/mol. Its IUPAC name is 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
PubChem CID69397889
Molecular FormulaC27H25FN2O2
Molecular Weight428.51 g/mol
Exact Mass428.19
IUPAC Name2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2ccccc2)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C27H25FN2O2/c1-19-26(23-13-6-7-14-25(23)32-2)24(16-15-20-11-8-12-22(28)17-20)27(31)30(29-19)18-21-9-4-3-5-10-21/h3-14,17H,15-16,18H2,1-2H3
InChIKeySMBSHYZBIVLRGD-UHFFFAOYSA-N
XLogP5.20
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (CID 69397889) is 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is COc1ccccc1-c1c(C)nn(Cc2ccccc2)c(=O)c1CCc1cccc(F)c1.
What is the InChIKey of 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is SMBSHYZBIVLRGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O2/c1-19-26(23-13-6-7-14-25(23)32-2)24(16-15-20-11-8-12-22(28)17-20)27(31)30(29-19)18-21-9-4-3-5-10-21/h3-14,17H,15-16,18H2,1-2H3.
What are the key properties of 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 428.51 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 69397889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).