7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol

C27H32FN3O3S — CID 90832004

About 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol

7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol (PubChem CID 90832004) has the molecular formula C27H32FN3O3S and a molecular weight of 497.64 g/mol. Its IUPAC name is 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol.

Molecular Properties

• Compound Name: 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
• PubChem CID: 90832004
• Molecular Formula: C27H32FN3O3S
• Molecular Weight: 497.64 g/mol
• Exact Mass: 497.21
• IUPAC Name: 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol
• SMILES: CSC(OO)=C1CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)nc5)CC4(C)C3C(O)CC12C
• InChI: InChI=1S/C27H32FN3O3S/c1-26-11-15-13-30-31(17-5-9-23(28)29-14-17)21(15)10-16(26)4-6-18-19-7-8-20(25(34-33)35-3)27(19,2)12-22(32)24(18)26/h5,9-10,13-14,18-19,22,24,32-33H,4,6-8,11-12H2,1-3H3
• InChIKey: VXQDXVJYITUABI-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 80.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.64
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?

The IUPAC name of 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol (CID 90832004) is 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol.

What is the SMILES notation for 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?

The canonical SMILES for 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol is CSC(OO)=C1CCC2C3CCC4=Cc5c(cnn5-c5ccc(F)nc5)CC4(C)C3C(O)CC12C.

What is the InChIKey of 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?

The InChIKey is VXQDXVJYITUABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN3O3S/c1-26-11-15-13-30-31(17-5-9-23(28)29-14-17)21(15)10-16(26)4-6-18-19-7-8-20(25(34-33)35-3)27(19,2)12-22(32)24(18)26/h5,9-10,13-14,18-19,22,24,32-33H,4,6-8,11-12H2,1-3H3.

What are the key properties of 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol?

7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol has a molecular weight of 497.64 g/mol, XLogP of 5.62, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(6-fluoro-3-pyridinyl)-17-[hydroperoxy(methylsulfanyl)methylidene]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-20-ol is sourced from PubChem (CID 90832004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).