(3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

C22H26ClF2NO2 — CID 71456255

About (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride

(3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (PubChem CID 71456255) has the molecular formula C22H26ClF2NO2 and a molecular weight of 409.90 g/mol. Its IUPAC name is (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

Molecular Properties

• Compound Name: (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
• PubChem CID: 71456255
• Molecular Formula: C22H26ClF2NO2
• Molecular Weight: 409.90 g/mol
• Exact Mass: 409.16
• IUPAC Name: (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride
• SMILES: CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl
• InChI: InChI=1S/C22H25F2NO2.ClH/c1-25-18-11-19(13-20(25)21(12-18)26-2)27-22(14-3-7-16(23)8-4-14)15-5-9-17(24)10-6-15;/h3-10,18-22H,11-13H2,1-2H3;1H/t18?,19-,20?,21+;/m0./s1
• InChIKey: VGGVUPJLXJREPN-LDOMCPGLSA-N
• XLogP: 4.74
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.90
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?

The IUPAC name of (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride (CID 71456255) is (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride.

What is the SMILES notation for (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?

The canonical SMILES for (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is CO[C@@H]1CC2C[C@H](OC(c3ccc(F)cc3)c3ccc(F)cc3)CC1N2C.Cl.

What is the InChIKey of (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?

The InChIKey is VGGVUPJLXJREPN-LDOMCPGLSA-N. The full InChI is InChI=1S/C22H25F2NO2.ClH/c1-25-18-11-19(13-20(25)21(12-18)26-2)27-22(14-3-7-16(23)8-4-14)15-5-9-17(24)10-6-15;/h3-10,18-22H,11-13H2,1-2H3;1H/t18?,19-,20?,21+;/m0./s1.

What are the key properties of (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride?

(3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride has a molecular weight of 409.90 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6R)-3-[bis(4-fluorophenyl)methoxy]-6-methoxy-8-methyl-8-azabicyclo[3.2.1]octane;hydrochloride is sourced from PubChem (CID 71456255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).