2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one

C39H32FN13O3 — CID 143306656

About 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one

2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one (PubChem CID 143306656) has the molecular formula C39H32FN13O3 and a molecular weight of 749.77 g/mol. Its IUPAC name is 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one.

Molecular Properties

• Compound Name: 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one
• PubChem CID: 143306656
• Molecular Formula: C39H32FN13O3
• Molecular Weight: 749.77 g/mol
• Exact Mass: 749.27
• IUPAC Name: 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one
• SMILES: O=c1[nH]c2c(-c3ccc4c(n3)CCC[C@@H]4n3c(=O)[nH]c4cnc(-n5cnc6ccc(F)cc65)nc43)nc(-n3cnc4ccccc43)nc2n1C1CCCOCC1
• InChI: InChI=1S/C39H32FN13O3/c40-21-10-12-26-31(17-21)51(20-43-26)36-41-18-28-34(48-36)53(38(54)45-28)29-9-3-7-24-23(29)11-13-27(44-24)32-33-35(52(39(55)47-33)22-5-4-15-56-16-14-22)49-37(46-32)50-19-42-25-6-1-2-8-30(25)50/h1-2,6,8,10-13,17-20,22,29H,3-5,7,9,14-16H2,(H,45,54)(H,47,55)/t22?,29-/m0/s1
• InChIKey: SXJWIIVDJPQDQW-JKDDQTOVSA-N
• XLogP: 5.10
• TPSA: 184.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.77
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one?

The IUPAC name of 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one (CID 143306656) is 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one.

What is the SMILES notation for 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one?

The canonical SMILES for 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one is O=c1[nH]c2c(-c3ccc4c(n3)CCC[C@@H]4n3c(=O)[nH]c4cnc(-n5cnc6ccc(F)cc65)nc43)nc(-n3cnc4ccccc43)nc2n1C1CCCOCC1.

What is the InChIKey of 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one?

The InChIKey is SXJWIIVDJPQDQW-JKDDQTOVSA-N. The full InChI is InChI=1S/C39H32FN13O3/c40-21-10-12-26-31(17-21)51(20-43-26)36-41-18-28-34(48-36)53(38(54)45-28)29-9-3-7-24-23(29)11-13-27(44-24)32-33-35(52(39(55)47-33)22-5-4-15-56-16-14-22)49-37(46-32)50-19-42-25-6-1-2-8-30(25)50/h1-2,6,8,10-13,17-20,22,29H,3-5,7,9,14-16H2,(H,45,54)(H,47,55)/t22?,29-/m0/s1.

What are the key properties of 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one?

2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one has a molecular weight of 749.77 g/mol, XLogP of 5.10, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzimidazol-1-yl)-6-[(5S)-5-[2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-5,6,7,8-tetrahydroquinolin-2-yl]-9-(oxepan-4-yl)-7H-purin-8-one is sourced from PubChem (CID 143306656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).