octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

C23H41FN2O2 — CID 166923926

About octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate

octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (PubChem CID 166923926) has the molecular formula C23H41FN2O2 and a molecular weight of 396.59 g/mol. Its IUPAC name is octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 166923926
• Molecular Formula: C23H41FN2O2
• Molecular Weight: 396.59 g/mol
• Exact Mass: 396.32
• IUPAC Name: octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate
• SMILES: CCCCCCCCOC(=O)[C@@H]1C[C@H]2C[C@@](F)(CC/C(C)=N/C)CC[C@H]2CN1
• InChI: InChI=1S/C23H41FN2O2/c1-4-5-6-7-8-9-14-28-22(27)21-15-20-16-23(24,12-10-18(2)25-3)13-11-19(20)17-26-21/h19-21,26H,4-17H2,1-3H3/b25-18+/t19-,20-,21-,23+/m0/s1
• InChIKey: VXVYQXWNTMLVPL-AUBNHSOSSA-N
• XLogP: 5.25
• TPSA: 50.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate (CID 166923926) is octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is CCCCCCCCOC(=O)[C@@H]1C[C@H]2C[C@@](F)(CC/C(C)=N/C)CC[C@H]2CN1.

What is the InChIKey of octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

The InChIKey is VXVYQXWNTMLVPL-AUBNHSOSSA-N. The full InChI is InChI=1S/C23H41FN2O2/c1-4-5-6-7-8-9-14-28-22(27)21-15-20-16-23(24,12-10-18(2)25-3)13-11-19(20)17-26-21/h19-21,26H,4-17H2,1-3H3/b25-18+/t19-,20-,21-,23+/m0/s1.

What are the key properties of octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate?

octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate has a molecular weight of 396.59 g/mol, XLogP of 5.25, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octyl (3S,4aS,6S,8aR)-6-fluoro-6-(3-methyliminobutyl)-2,3,4,4a,5,7,8,8a-octahydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 166923926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).