tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C44H59FN2O6Si — CID 91486064

About tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 91486064) has the molecular formula C44H59FN2O6Si and a molecular weight of 759.05 g/mol. Its IUPAC name is tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• PubChem CID: 91486064
• Molecular Formula: C44H59FN2O6Si
• Molecular Weight: 759.05 g/mol
• Exact Mass: 758.41
• IUPAC Name: tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
• SMILES: CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1ccc(CNC(=O)OCC[Si](C)(C)C)cc1-2
• InChI: InChI=1S/C44H59FN2O6Si/c1-28(2)40-36(21-20-33-25-34(52-44(6,7)51-33)26-38(48)53-43(3,4)5)39(31-16-18-32(45)19-17-31)35-13-11-12-30-15-14-29(24-37(30)41(35)47-40)27-46-42(49)50-22-23-54(8,9)10/h14-21,24,28,33-34H,11-13,22-23,25-27H2,1-10H3,(H,46,49)/t33-,34-/m1/s1
• InChIKey: RZIODGCIDBLCTA-KKLWWLSJSA-N
• XLogP: 10.39
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.05
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The IUPAC name of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 91486064) is tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The canonical SMILES for tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)c1nc2c(c(-c3ccc(F)cc3)c1C=C[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1)CCCc1ccc(CNC(=O)OCC[Si](C)(C)C)cc1-2.

What is the InChIKey of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

The InChIKey is RZIODGCIDBLCTA-KKLWWLSJSA-N. The full InChI is InChI=1S/C44H59FN2O6Si/c1-28(2)40-36(21-20-33-25-34(52-44(6,7)51-33)26-38(48)53-43(3,4)5)39(31-16-18-32(45)19-17-31)35-13-11-12-30-15-14-29(24-37(30)41(35)47-40)27-46-42(49)50-22-23-54(8,9)10/h14-21,24,28,33-34H,11-13,22-23,25-27H2,1-10H3,(H,46,49)/t33-,34-/m1/s1.

What are the key properties of tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate?

tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 759.05 g/mol, XLogP of 10.39, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(4R,6S)-6-[2-[6-(4-fluorophenyl)-4-propan-2-yl-14-[(2-trimethylsilylethoxycarbonylamino)methyl]-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]ethenyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 91486064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).