2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C22H22FN5O — CID 137029391

About 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 137029391) has the molecular formula C22H22FN5O and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 137029391
• Molecular Formula: C22H22FN5O
• Molecular Weight: 391.45 g/mol
• Exact Mass: 391.18
• IUPAC Name: 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(F)cc1
• InChI: InChI=1S/C22H22FN5O/c23-14-5-7-15(8-6-14)28-16-9-10-17(28)13-27(12-16)20-11-19(25-26-22(20)24)18-3-1-2-4-21(18)29/h1-8,11,16-17,29H,9-10,12-13H2,(H2,24,26)
• InChIKey: ROJJVHLDEVEXBP-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	391.45
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 137029391) is 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccc(F)cc1.

What is the InChIKey of 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The InChIKey is ROJJVHLDEVEXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O/c23-14-5-7-15(8-6-14)28-16-9-10-17(28)13-27(12-16)20-11-19(25-26-22(20)24)18-3-1-2-4-21(18)29/h1-8,11,16-17,29H,9-10,12-13H2,(H2,24,26).

What are the key properties of 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 391.45 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-(4-fluorophenyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 137029391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).