[(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane

C30H37FN2O3SSi — CID 142455647

About [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane

[(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 142455647) has the molecular formula C30H37FN2O3SSi and a molecular weight of 552.79 g/mol. Its IUPAC name is [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 142455647
• Molecular Formula: C30H37FN2O3SSi
• Molecular Weight: 552.79 g/mol
• Exact Mass: 552.23
• IUPAC Name: [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: CC(C)(C)[Si](C)(C)OC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H](S(=O)(=O)c1ccccc1)C2
• InChI: InChI=1S/C30H37FN2O3SSi/c1-29(2,3)38(4,5)36-21-30-18-22-20-32-33(25-14-12-24(31)13-15-25)28(22)17-23(30)11-16-27(19-30)37(34,35)26-9-7-6-8-10-26/h6-10,12-15,17,20,27H,11,16,18-19,21H2,1-5H3/t27-,30-/m1/s1
• InChIKey: FJMHWMICJSIKAE-POURPWNDSA-N
• XLogP: 6.99
• TPSA: 61.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.79
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?

The IUPAC name of [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane (CID 142455647) is [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane.

What is the SMILES notation for [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?

The canonical SMILES for [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@H](S(=O)(=O)c1ccccc1)C2.

What is the InChIKey of [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?

The InChIKey is FJMHWMICJSIKAE-POURPWNDSA-N. The full InChI is InChI=1S/C30H37FN2O3SSi/c1-29(2,3)38(4,5)36-21-30-18-22-20-32-33(25-14-12-24(31)13-15-25)28(22)17-23(30)11-16-27(19-30)37(34,35)26-9-7-6-8-10-26/h6-10,12-15,17,20,27H,11,16,18-19,21H2,1-5H3/t27-,30-/m1/s1.

What are the key properties of [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane?

[(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 552.79 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,6R)-6-(benzenesulfonyl)-1-(4-fluorophenyl)-5,6,7,8-tetrahydro-4H-benzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 142455647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).