HBV-IN-39-d3

C₂₃H₂₈FNO₆ — CID 134210692

About HBV-IN-39-d3

HBV-IN-39-d3 (PubChem CID 134210692) has the molecular formula C₂₃H₂₈FNO₆ and a molecular weight of 436.49 g/mol. Its IUPAC name is (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

Molecular Properties

• Compound Name: HBV-IN-39-d3
• PubChem CID: 134210692
• Molecular Formula: C₂₃H₂₈FNO₆
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.21
• IUPAC Name: (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
• SMILES: [2H]C([2H])([2H])Oc1cc2c(cc1OCCCOC)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2
• InChI: InChI=1S/C23H28FNO6/c1-23(2,3)18-10-13-9-17(31-8-6-7-29-4)16(30-5)11-14(13)20-19(24)21(26)15(22(27)28)12-25(18)20/h9,11-12,18H,6-8,10H2,1-5H3,(H,27,28)/t18-/m0/s1/i5D3
• InChIKey: ZKTCGTSGMDPTNG-QEPJKHGMSA-N
• XLogP: 3.92
• TPSA: 86.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of HBV-IN-39-d3?

The IUPAC name of HBV-IN-39-d3 (CID 134210692) is (6S)-6-tert-butyl-1-fluoro-9-(3-methoxypropoxy)-2-oxo-10-(trideuteriomethoxy)-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid.

What is the SMILES notation for HBV-IN-39-d3?

The canonical SMILES for HBV-IN-39-d3 is [2H]C([2H])([2H])Oc1cc2c(cc1OCCCOC)C[C@@H](C(C)(C)C)n1cc(C(=O)O)c(=O)c(F)c1-2.

What is the InChIKey of HBV-IN-39-d3?

The InChIKey is ZKTCGTSGMDPTNG-QEPJKHGMSA-N. The full InChI is InChI=1S/C23H28FNO6/c1-23(2,3)18-10-13-9-17(31-8-6-7-29-4)16(30-5)11-14(13)20-19(24)21(26)15(22(27)28)12-25(18)20/h9,11-12,18H,6-8,10H2,1-5H3,(H,27,28)/t18-/m0/s1/i5D3.

What are the key properties of HBV-IN-39-d3?

HBV-IN-39-d3 has a molecular weight of 436.49 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for HBV-IN-39-d3 is sourced from PubChem (CID 134210692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134210692 — identifiers, structure, computed properties (public domain)

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