6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one

C23H24FN3O2S — CID 110234413

IUPAC6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(F)cc2)nn1CC1(O)CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C23H24FN3O2S/c24-17-5-3-16(4-6-17)21-9-10-22(28)27(25-21)15-23(29)12-18-7-8-19(13-23)26(18)14-20-2-1-11-30-20/h1-6,9-11,18-19,29H,7-8,12-15H2
InChIKeyJNWCEAHDMYZNRQ-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.67
Rot. Bonds5

About 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one

6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (PubChem CID 110234413) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
PubChem CID110234413
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(F)cc2)nn1CC1(O)CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C23H24FN3O2S/c24-17-5-3-16(4-6-17)21-9-10-22(28)27(25-21)15-23(29)12-18-7-8-19(13-23)26(18)14-20-2-1-11-30-20/h1-6,9-11,18-19,29H,7-8,12-15H2
InChIKeyJNWCEAHDMYZNRQ-UHFFFAOYSA-N
XLogP3.67
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (CID 110234413) is 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is O=c1ccc(-c2ccc(F)cc2)nn1CC1(O)CC2CCC(C1)N2Cc1cccs1.
What is the InChIKey of 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The InChIKey is JNWCEAHDMYZNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c24-17-5-3-16(4-6-17)21-9-10-22(28)27(25-21)15-23(29)12-18-7-8-19(13-23)26(18)14-20-2-1-11-30-20/h1-6,9-11,18-19,29H,7-8,12-15H2.
What are the key properties of 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one has a molecular weight of 425.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 110234413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).