(2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C22H34FNO2 — CID 23652609

About (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

(2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 23652609) has the molecular formula C22H34FNO2 and a molecular weight of 362.52 g/mol. Its IUPAC name is (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

• Compound Name: (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• PubChem CID: 23652609
• Molecular Formula: C22H34FNO2
• Molecular Weight: 362.52 g/mol
• Exact Mass: 362.26
• IUPAC Name: (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
• SMILES: COc1cc2c(cc1OCCC[18F])CCN1C[C@@H](CC(C)C)[C@H](C)C[C@H]21
• InChI: InChI=1S/C22H34FNO2/c1-15(2)10-18-14-24-8-6-17-12-22(26-9-5-7-23)21(25-4)13-19(17)20(24)11-16(18)3/h12-13,15-16,18,20H,5-11,14H2,1-4H3/t16-,18-,20-/m1/s1/i23-1
• InChIKey: KTKXHHUXHIMBEX-MHTOKQSBSA-N
• XLogP: 5.03
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.52
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The IUPAC name of (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 23652609) is (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

What is the SMILES notation for (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The canonical SMILES for (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(cc1OCCC[18F])CCN1C[C@@H](CC(C)C)[C@H](C)C[C@H]21.

What is the InChIKey of (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

The InChIKey is KTKXHHUXHIMBEX-MHTOKQSBSA-N. The full InChI is InChI=1S/C22H34FNO2/c1-15(2)10-18-14-24-8-6-17-12-22(26-9-5-7-23)21(25-4)13-19(17)20(24)11-16(18)3/h12-13,15-16,18,20H,5-11,14H2,1-4H3/t16-,18-,20-/m1/s1/i23-1.

What are the key properties of (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?

(2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 362.52 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,11bR)-9-(3-(18F)fluoropropoxy)-10-methoxy-2-methyl-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 23652609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).