5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

C23H20F2N4O4S — CID 74222826

About 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide

5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (PubChem CID 74222826) has the molecular formula C23H20F2N4O4S and a molecular weight of 486.50 g/mol. Its IUPAC name is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
• PubChem CID: 74222826
• Molecular Formula: C23H20F2N4O4S
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.12
• IUPAC Name: 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide
• SMILES: C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21
• InChI: InChI=1S/C23H20F2N4O4S/c1-13(15-5-2-4-14-8-9-26-12-16(14)15)29-18-10-17(24)20(11-19(18)33-23(29)30)34(31,32)28-22-7-3-6-21(25)27-22/h2-7,10-11,13,26H,8-9,12H2,1H3,(H,27,28)/t13-/m1/s1
• InChIKey: ZDJCJHFIEDESCL-CYBMUJFWSA-N
• XLogP: 3.32
• TPSA: 106.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

The IUPAC name of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide (CID 74222826) is 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide.

What is the SMILES notation for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

The canonical SMILES for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is C[C@H](c1cccc2c1CNCC2)n1c(=O)oc2cc(S(=O)(=O)Nc3cccc(F)n3)c(F)cc21.

What is the InChIKey of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

The InChIKey is ZDJCJHFIEDESCL-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H20F2N4O4S/c1-13(15-5-2-4-14-8-9-26-12-16(14)15)29-18-10-17(24)20(11-19(18)33-23(29)30)34(31,32)28-22-7-3-6-21(25)27-22/h2-7,10-11,13,26H,8-9,12H2,1H3,(H,27,28)/t13-/m1/s1.

What are the key properties of 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide?

5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide has a molecular weight of 486.50 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-(6-fluoro-2-pyridinyl)-2-oxo-3-[(1R)-1-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]-1,3-benzoxazole-6-sulfonamide is sourced from PubChem (CID 74222826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).