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

C21H32FNO3 — CID 171103940

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

9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 171103940) has the molecular formula C21H32FNO3 and a molecular weight of 365.49 g/mol. Its IUPAC name is 9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

• Compound Name: 9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• PubChem CID: 171103940
• Molecular Formula: C21H32FNO3
• Molecular Weight: 365.49 g/mol
• Exact Mass: 365.24
• IUPAC Name: 9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• SMILES: COc1cc2c(cc1OCCCF)CCN1CC(OC(C)(C)C)CCC21
• InChI: InChI=1S/C21H32FNO3/c1-21(2,3)26-16-6-7-18-17-13-19(24-4)20(25-11-5-9-22)12-15(17)8-10-23(18)14-16/h12-13,16,18H,5-11,14H2,1-4H3
• InChIKey: YXPVONHVTROOSJ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.49
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 171103940) is 9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

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

The canonical SMILES for 9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(cc1OCCCF)CCN1CC(OC(C)(C)C)CCC21.

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

The InChIKey is YXPVONHVTROOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO3/c1-21(2,3)26-16-6-7-18-17-13-19(24-4)20(25-11-5-9-22)12-15(17)8-10-23(18)14-16/h12-13,16,18H,5-11,14H2,1-4H3.

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

9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 365.49 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 171103940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).