2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

C27H23FN4O3 — CID 69399801

IUPAC2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2cccc3nonc23)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C27H23FN4O3/c1-17-25(21-10-3-4-12-24(21)34-2)22(14-13-18-7-5-9-20(28)15-18)27(33)32(29-17)16-19-8-6-11-23-26(19)31-35-30-23/h3-12,15H,13-14,16H2,1-2H3
InChIKeyGEWCUXBIBACXBO-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.74
Rot. Bonds7

About 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one

2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (PubChem CID 69399801) has the molecular formula C27H23FN4O3 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
PubChem CID69399801
Molecular FormulaC27H23FN4O3
Molecular Weight470.50 g/mol
Exact Mass470.18
IUPAC Name2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one
SMILESCOc1ccccc1-c1c(C)nn(Cc2cccc3nonc23)c(=O)c1CCc1cccc(F)c1
InChIInChI=1S/C27H23FN4O3/c1-17-25(21-10-3-4-12-24(21)34-2)22(14-13-18-7-5-9-20(28)15-18)27(33)32(29-17)16-19-8-6-11-23-26(19)31-35-30-23/h3-12,15H,13-14,16H2,1-2H3
InChIKeyGEWCUXBIBACXBO-UHFFFAOYSA-N
XLogP4.74
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The IUPAC name of 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one (CID 69399801) is 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one.
What is the SMILES notation for 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The canonical SMILES for 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is COc1ccccc1-c1c(C)nn(Cc2cccc3nonc23)c(=O)c1CCc1cccc(F)c1.
What is the InChIKey of 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
The InChIKey is GEWCUXBIBACXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O3/c1-17-25(21-10-3-4-12-24(21)34-2)22(14-13-18-7-5-9-20(28)15-18)27(33)32(29-17)16-19-8-6-11-23-26(19)31-35-30-23/h3-12,15H,13-14,16H2,1-2H3.
What are the key properties of 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one?
2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one has a molecular weight of 470.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,1,3-benzoxadiazol-4-ylmethyl)-4-[2-(3-fluorophenyl)ethyl]-5-(2-methoxyphenyl)-6-methylpyridazin-3-one is sourced from PubChem (CID 69399801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).