4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one

C26H21FN4O3 — CID 90946718

IUPAC4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one
SMILESCc1nn(Cc2nccc3oncc23)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1O
InChIInChI=1S/C26H21FN4O3/c1-16-25(19-7-2-3-8-23(19)32)20(10-9-17-5-4-6-18(27)13-17)26(33)31(30-16)15-22-21-14-29-34-24(21)11-12-28-22/h2-8,11-14,32H,9-10,15H2,1H3
InChIKeyLVDIGTPDTWEDCL-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.43
Rot. Bonds6

About 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one

4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one (PubChem CID 90946718) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one
PubChem CID90946718
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one
SMILESCc1nn(Cc2nccc3oncc23)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1O
InChIInChI=1S/C26H21FN4O3/c1-16-25(19-7-2-3-8-23(19)32)20(10-9-17-5-4-6-18(27)13-17)26(33)31(30-16)15-22-21-14-29-34-24(21)11-12-28-22/h2-8,11-14,32H,9-10,15H2,1H3
InChIKeyLVDIGTPDTWEDCL-UHFFFAOYSA-N
XLogP4.43
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one (CID 90946718) is 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one is Cc1nn(Cc2nccc3oncc23)c(=O)c(CCc2cccc(F)c2)c1-c1ccccc1O.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one?
The InChIKey is LVDIGTPDTWEDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-16-25(19-7-2-3-8-23(19)32)20(10-9-17-5-4-6-18(27)13-17)26(33)31(30-16)15-22-21-14-29-34-24(21)11-12-28-22/h2-8,11-14,32H,9-10,15H2,1H3.
What are the key properties of 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one?
4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one has a molecular weight of 456.48 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl]-5-(2-hydroxyphenyl)-6-methyl-2-([1,2]oxazolo[4,5-c]pyridin-4-ylmethyl)pyridazin-3-one is sourced from PubChem (CID 90946718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).