Orbax

C₁₉H₂₀F₃N₃O₃ — CID 7061800

About Orbax

Orbax (PubChem CID 7061800) has the molecular formula C₁₉H₂₀F₃N₃O₃ and a molecular weight of 395.38 g/mol. Its IUPAC name is 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: Orbax
• PubChem CID: 7061800
• Molecular Formula: C₁₉H₂₀F₃N₃O₃
• Molecular Weight: 395.38 g/mol
• Exact Mass: 395.15
• IUPAC Name: 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
• SMILES: C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1
• InChI: InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+
• InChIKey: QIPQASLPWJVQMH-DTORHVGOSA-N
• XLogP: 0.28
• TPSA: 81.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.38
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Orbax?

The IUPAC name of Orbax (CID 7061800) is 1-cyclopropyl-7-[(3S,5R)-3,5-dimethylpiperazin-4-ium-1-yl]-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.

What is the SMILES notation for Orbax?

The canonical SMILES for Orbax is C[C@@H]1CN(c2c(F)c(F)c3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2F)C[C@H](C)[NH2+]1.

What is the InChIKey of Orbax?

The InChIKey is QIPQASLPWJVQMH-DTORHVGOSA-N. The full InChI is InChI=1S/C19H20F3N3O3/c1-8-5-24(6-9(2)23-8)17-14(21)13(20)12-16(15(17)22)25(10-3-4-10)7-11(18(12)26)19(27)28/h7-10,23H,3-6H2,1-2H3,(H,27,28)/t8-,9+.

What are the key properties of Orbax?

Orbax has a molecular weight of 395.38 g/mol, XLogP of 0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Orbax is sourced from PubChem (CID 7061800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 7061800 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 5591 — approved-drug record (CC BY-SA 4.0)

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