[(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane

C26H35FN2O2Si — CID 142455427

About [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane

[(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 142455427) has the molecular formula C26H35FN2O2Si and a molecular weight of 454.66 g/mol. Its IUPAC name is [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

• Compound Name: [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
• PubChem CID: 142455427
• Molecular Formula: C26H35FN2O2Si
• Molecular Weight: 454.66 g/mol
• Exact Mass: 454.25
• IUPAC Name: [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane
• SMILES: COC=C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C26H35FN2O2Si/c1-25(2,3)32(5,6)31-18-26-14-19(17-30-4)7-8-21(26)13-24-20(15-26)16-28-29(24)23-11-9-22(27)10-12-23/h9-13,16-17H,7-8,14-15,18H2,1-6H3/t26-/m0/s1
• InChIKey: WNGFKTVJPOXIJU-SANMLTNESA-N
• XLogP: 6.67
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.66
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane (CID 142455427) is [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane.

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

The canonical SMILES for [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane is COC=C1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@]2(CO[Si](C)(C)C(C)(C)C)C1.

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

The InChIKey is WNGFKTVJPOXIJU-SANMLTNESA-N. The full InChI is InChI=1S/C26H35FN2O2Si/c1-25(2,3)32(5,6)31-18-26-14-19(17-30-4)7-8-21(26)13-24-20(15-26)16-28-29(24)23-11-9-22(27)10-12-23/h9-13,16-17H,7-8,14-15,18H2,1-6H3/t26-/m0/s1.

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

[(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 454.66 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS)-1-(4-fluorophenyl)-6-(methoxymethylidene)-4,5,7,8-tetrahydrobenzo[f]indazol-4a-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 142455427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).