(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride

C22H33ClFNO2 — CID 71667964

About (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride

(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride (PubChem CID 71667964) has the molecular formula C22H33ClFNO2 and a molecular weight of 397.96 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride.

Molecular Properties

• Compound Name: (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
• PubChem CID: 71667964
• Molecular Formula: C22H33ClFNO2
• Molecular Weight: 397.96 g/mol
• Exact Mass: 397.22
• IUPAC Name: (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
• SMILES: CCCCOc1cc2c(cc1F)N[C@H](C1CCCCC1)[C@@H]1CCCO[C@H]21.Cl
• InChI: InChI=1S/C22H32FNO2.ClH/c1-2-3-11-25-20-13-17-19(14-18(20)23)24-21(15-8-5-4-6-9-15)16-10-7-12-26-22(16)17;/h13-16,21-22,24H,2-12H2,1H3;1H/t16-,21+,22-;/m0./s1
• InChIKey: GGDXIXCAIBJSAF-UATMSEJXSA-N
• XLogP: 6.27
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.96
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?

The IUPAC name of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride (CID 71667964) is (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride.

What is the SMILES notation for (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?

The canonical SMILES for (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride is CCCCOc1cc2c(cc1F)N[C@H](C1CCCCC1)[C@@H]1CCCO[C@H]21.Cl.

What is the InChIKey of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?

The InChIKey is GGDXIXCAIBJSAF-UATMSEJXSA-N. The full InChI is InChI=1S/C22H32FNO2.ClH/c1-2-3-11-25-20-13-17-19(14-18(20)23)24-21(15-8-5-4-6-9-15)16-10-7-12-26-22(16)17;/h13-16,21-22,24H,2-12H2,1H3;1H/t16-,21+,22-;/m0./s1.

What are the key properties of (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride?

(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride has a molecular weight of 397.96 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride is sourced from PubChem (CID 71667964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).