tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C52H66FN7O7Si — CID 164875434

About tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 164875434) has the molecular formula C52H66FN7O7Si and a molecular weight of 948.23 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• PubChem CID: 164875434
• Molecular Formula: C52H66FN7O7Si
• Molecular Weight: 948.23 g/mol
• Exact Mass: 947.48
• IUPAC Name: tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
• SMILES: Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCN(C(=O)OCC[Si](C)(C)C)CC3)nc2c1OCc1ccccc1
• InChI: InChI=1S/C52H66FN7O7Si/c1-32-41(53)27-42-40(28-54-60(42)43-15-11-12-22-63-43)44(32)45-38(34-16-17-34)26-39-46(47(45)65-31-33-13-9-8-10-14-33)55-49(66-37-18-20-57(21-19-37)50(61)64-23-24-68(5,6)7)56-48(39)58-29-36-25-35(58)30-59(36)51(62)67-52(2,3)4/h8-10,13-14,26-28,34-37,43H,11-12,15-25,29-31H2,1-7H3/t35-,36-,43?/m0/s1
• InChIKey: ROMFSLXKMCFGCJ-VSIAGJBFSA-N
• XLogP: 10.77
• TPSA: 133.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.23
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The IUPAC name of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 164875434) is tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

What is the SMILES notation for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The canonical SMILES for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is Cc1c(F)cc2c(cnn2C2CCCCO2)c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4C(=O)OC(C)(C)C)nc(OC3CCN(C(=O)OCC[Si](C)(C)C)CC3)nc2c1OCc1ccccc1.

What is the InChIKey of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

The InChIKey is ROMFSLXKMCFGCJ-VSIAGJBFSA-N. The full InChI is InChI=1S/C52H66FN7O7Si/c1-32-41(53)27-42-40(28-54-60(42)43-15-11-12-22-63-43)44(32)45-38(34-16-17-34)26-39-46(47(45)65-31-33-13-9-8-10-14-33)55-49(66-37-18-20-57(21-19-37)50(61)64-23-24-68(5,6)7)56-48(39)58-29-36-25-35(58)30-59(36)51(62)67-52(2,3)4/h8-10,13-14,26-28,34-37,43H,11-12,15-25,29-31H2,1-7H3/t35-,36-,43?/m0/s1.

What are the key properties of tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?

tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 948.23 g/mol, XLogP of 10.77, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,4S)-5-[6-cyclopropyl-7-[6-fluoro-5-methyl-1-(oxan-2-yl)indazol-4-yl]-8-phenylmethoxy-2-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]oxyquinazolin-4-yl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 164875434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).