5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

C29H25FN6O2S — CID 76791362

About 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one

5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (PubChem CID 76791362) has the molecular formula C29H25FN6O2S and a molecular weight of 540.62 g/mol. Its IUPAC name is 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

Molecular Properties

• Compound Name: 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• PubChem CID: 76791362
• Molecular Formula: C29H25FN6O2S
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.17
• IUPAC Name: 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
• SMILES: CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(=O)c2ccccc2)N2C1=NC1CCCC12
• InChI: InChI=1S/C29H25FN6O2S/c1-34-27(37)25-26(36-23-11-5-10-22(23)32-29(34)36)33-35(28(25)39(38)20-7-3-2-4-8-20)17-18-13-15-19(16-14-18)21-9-6-12-24(30)31-21/h2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3
• InChIKey: KKJWYLGEEIGXKY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 83.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
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-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The IUPAC name of 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one (CID 76791362) is 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one.

What is the SMILES notation for 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The canonical SMILES for 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2S(=O)c2ccccc2)N2C1=NC1CCCC12.

What is the InChIKey of 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

The InChIKey is KKJWYLGEEIGXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN6O2S/c1-34-27(37)25-26(36-23-11-5-10-22(23)32-29(34)36)33-35(28(25)39(38)20-7-3-2-4-8-20)17-18-13-15-19(16-14-18)21-9-6-12-24(30)31-21/h2-4,6-9,12-16,22-23H,5,10-11,17H2,1H3.

What are the key properties of 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one?

5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one has a molecular weight of 540.62 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(benzenesulfinyl)-4-[[4-(6-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one is sourced from PubChem (CID 76791362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).