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

C31H38FN5O3 — CID 176563915

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

2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 176563915) has the molecular formula C31H38FN5O3 and a molecular weight of 547.68 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 176563915
• Molecular Formula: C31H38FN5O3
• Molecular Weight: 547.68 g/mol
• Exact Mass: 547.30
• IUPAC Name: 2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: COC(OC)C1CCC(c2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccc2F)CC1
• InChI: InChI=1S/C31H38FN5O3/c1-39-31(40-2)20-9-7-19(8-10-20)25-15-21(13-14-26(25)32)37-22-11-12-23(37)18-36(17-22)28-16-27(34-35-30(28)33)24-5-3-4-6-29(24)38/h3-6,13-16,19-20,22-23,31,38H,7-12,17-18H2,1-2H3,(H2,33,35)
• InChIKey: PGFKUODIIVOQGY-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.68
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 176563915) is 2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-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-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is COC(OC)C1CCC(c2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccc2F)CC1.

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

The InChIKey is PGFKUODIIVOQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN5O3/c1-39-31(40-2)20-9-7-19(8-10-20)25-15-21(13-14-26(25)32)37-22-11-12-23(37)18-36(17-22)28-16-27(34-35-30(28)33)24-5-3-4-6-29(24)38/h3-6,13-16,19-20,22-23,31,38H,7-12,17-18H2,1-2H3,(H2,33,35).

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

2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 547.68 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[8-[3-[4-(dimethoxymethyl)cyclohexyl]-4-fluorophenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 176563915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).