[(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane

C27H36FNOSi — CID 68537333

IUPAC[(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H36FNOSi/c1-27(2,3)31(4,5)30-25-16-13-22-18-29(17-20-9-7-6-8-10-20)19-24(22)26(25)21-11-14-23(28)15-12-21/h6-12,14-16,22,24,26H,13,17-19H2,1-5H3/t22-,24+,26-/m1/s1
InChIKeyIALYVZNKCVXDLR-KTIWRFAQSA-N
MW437.68 g/mol
LogP6.97
Rot. Bonds5

About [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane

[(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 68537333) has the molecular formula C27H36FNOSi and a molecular weight of 437.68 g/mol. Its IUPAC name is [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane
PubChem CID68537333
Molecular FormulaC27H36FNOSi
Molecular Weight437.68 g/mol
Exact Mass437.26
IUPAC Name[(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC1=CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccc(F)cc1
InChIInChI=1S/C27H36FNOSi/c1-27(2,3)31(4,5)30-25-16-13-22-18-29(17-20-9-7-6-8-10-20)19-24(22)26(25)21-11-14-23(28)15-12-21/h6-12,14-16,22,24,26H,13,17-19H2,1-5H3/t22-,24+,26-/m1/s1
InChIKeyIALYVZNKCVXDLR-KTIWRFAQSA-N
XLogP6.97
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.68
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane (CID 68537333) is [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC1=CC[C@@H]2CN(Cc3ccccc3)C[C@@H]2[C@H]1c1ccc(F)cc1.
What is the InChIKey of [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is IALYVZNKCVXDLR-KTIWRFAQSA-N. The full InChI is InChI=1S/C27H36FNOSi/c1-27(2,3)31(4,5)30-25-16-13-22-18-29(17-20-9-7-6-8-10-20)19-24(22)26(25)21-11-14-23(28)15-12-21/h6-12,14-16,22,24,26H,13,17-19H2,1-5H3/t22-,24+,26-/m1/s1.
What are the key properties of [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane?
[(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 437.68 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7aS)-2-benzyl-4-(4-fluorophenyl)-1,3,3a,4,7,7a-hexahydroisoindol-5-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 68537333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).