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

C23H23F2N3O2S — CID 110234415

IUPAC6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(F)c(F)c2)nn1CC1(O)CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C23H23F2N3O2S/c24-19-6-3-15(10-20(19)25)21-7-8-22(29)28(26-21)14-23(30)11-16-4-5-17(12-23)27(16)13-18-2-1-9-31-18/h1-3,6-10,16-17,30H,4-5,11-14H2
InChIKeyOOLNMHACJVIUIY-UHFFFAOYSA-N
MW443.52 g/mol
LogP3.81
Rot. Bonds5

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

6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (PubChem CID 110234415) has the molecular formula C23H23F2N3O2S and a molecular weight of 443.52 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
PubChem CID110234415
Molecular FormulaC23H23F2N3O2S
Molecular Weight443.52 g/mol
Exact Mass443.15
IUPAC Name6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one
SMILESO=c1ccc(-c2ccc(F)c(F)c2)nn1CC1(O)CC2CCC(C1)N2Cc1cccs1
InChIInChI=1S/C23H23F2N3O2S/c24-19-6-3-15(10-20(19)25)21-7-8-22(29)28(26-21)14-23(30)11-16-4-5-17(12-23)27(16)13-18-2-1-9-31-18/h1-3,6-10,16-17,30H,4-5,11-14H2
InChIKeyOOLNMHACJVIUIY-UHFFFAOYSA-N
XLogP3.81
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.52
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one (CID 110234415) is 6-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is O=c1ccc(-c2ccc(F)c(F)c2)nn1CC1(O)CC2CCC(C1)N2Cc1cccs1.
What is the InChIKey of 6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
The InChIKey is OOLNMHACJVIUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O2S/c24-19-6-3-15(10-20(19)25)21-7-8-22(29)28(26-21)14-23(30)11-16-4-5-17(12-23)27(16)13-18-2-1-9-31-18/h1-3,6-10,16-17,30H,4-5,11-14H2.
What are the key properties of 6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one?
6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one has a molecular weight of 443.52 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)-2-[[3-hydroxy-8-(thiophen-2-ylmethyl)-8-azabicyclo[3.2.1]octan-3-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 110234415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).