8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C21H29BrF3NO4 — CID 177340096

About 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 177340096) has the molecular formula C21H29BrF3NO4 and a molecular weight of 496.36 g/mol. Its IUPAC name is 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

• Compound Name: 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• PubChem CID: 177340096
• Molecular Formula: C21H29BrF3NO4
• Molecular Weight: 496.36 g/mol
• Exact Mass: 495.12
• IUPAC Name: 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• SMILES: COc1cc2c(c(Br)c1OCCOC(F)(F)F)CCN1CC(OC(C)(C)C)CCC21
• InChI: InChI=1S/C21H29BrF3NO4/c1-20(2,3)30-13-5-6-16-15-11-17(27-4)19(28-9-10-29-21(23,24)25)18(22)14(15)7-8-26(16)12-13/h11,13,16H,5-10,12H2,1-4H3
• InChIKey: INPXFWGNPBUIKU-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 40.16 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.36
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The IUPAC name of 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 177340096) is 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

What is the SMILES notation for 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The canonical SMILES for 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(c(Br)c1OCCOC(F)(F)F)CCN1CC(OC(C)(C)C)CCC21.

What is the InChIKey of 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The InChIKey is INPXFWGNPBUIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrF3NO4/c1-20(2,3)30-13-5-6-16-15-11-17(27-4)19(28-9-10-29-21(23,24)25)18(22)14(15)7-8-26(16)12-13/h11,13,16H,5-10,12H2,1-4H3.

What are the key properties of 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 496.36 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 177340096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).