tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

C32H46BrFIN5O4Si — CID 142408967

About tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (PubChem CID 142408967) has the molecular formula C32H46BrFIN5O4Si and a molecular weight of 818.64 g/mol. Its IUPAC name is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• PubChem CID: 142408967
• Molecular Formula: C32H46BrFIN5O4Si
• Molecular Weight: 818.64 g/mol
• Exact Mass: 817.15
• IUPAC Name: tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC2(CCN(c3nc(CC4CCN(C(=O)OCC[Si](C)(C)C)CC4)nc4c(F)c(Br)c(I)cc34)CC2)C1
• InChI: InChI=1S/C32H46BrFIN5O4Si/c1-31(2,3)44-30(42)40-19-32(20-40)9-13-38(14-10-32)28-22-18-23(35)25(33)26(34)27(22)36-24(37-28)17-21-7-11-39(12-8-21)29(41)43-15-16-45(4,5)6/h18,21H,7-17,19-20H2,1-6H3
• InChIKey: GEVROWSBYPBNKZ-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 88.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.64
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The IUPAC name of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate (CID 142408967) is tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The canonical SMILES for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is CC(C)(C)OC(=O)N1CC2(CCN(c3nc(CC4CCN(C(=O)OCC[Si](C)(C)C)CC4)nc4c(F)c(Br)c(I)cc34)CC2)C1.

What is the InChIKey of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

The InChIKey is GEVROWSBYPBNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46BrFIN5O4Si/c1-31(2,3)44-30(42)40-19-32(20-40)9-13-38(14-10-32)28-22-18-23(35)25(33)26(34)27(22)36-24(37-28)17-21-7-11-39(12-8-21)29(41)43-15-16-45(4,5)6/h18,21H,7-17,19-20H2,1-6H3.

What are the key properties of tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate?

tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate has a molecular weight of 818.64 g/mol, XLogP of 7.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-bromo-8-fluoro-6-iodo-2-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]quinazolin-4-yl]-2,7-diazaspiro[3.5]nonane-2-carboxylate is sourced from PubChem (CID 142408967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).