tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate

C52H68F3N5O5Si — CID 166138875

About tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate

tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate (PubChem CID 166138875) has the molecular formula C52H68F3N5O5Si and a molecular weight of 928.23 g/mol. Its IUPAC name is tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate
• PubChem CID: 166138875
• Molecular Formula: C52H68F3N5O5Si
• Molecular Weight: 928.23 g/mol
• Exact Mass: 927.49
• IUPAC Name: tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate
• SMILES: COCOc1cc(-c2ccc3c(N4CCC5(CCCN5C(=O)OC(C)(C)C)CC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1
• InChI: InChI=1S/C52H68F3N5O5Si/c1-33(2)66(34(3)4,35(5)6)26-17-40-43(54)16-13-36-27-38(64-32-62-10)28-42(44(36)40)39-14-15-41-46(45(39)55)56-48(63-31-52-19-11-22-59(52)30-37(53)29-52)57-47(41)58-24-20-51(21-25-58)18-12-23-60(51)49(61)65-50(7,8)9/h13-16,27-28,33-35,37H,11-12,18-25,29-32H2,1-10H3/t37-,52+/m1/s1
• InChIKey: PAYMEQGJBFBTEY-HVFHAACISA-N
• XLogP: 11.61
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.23
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate?

The IUPAC name of tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate (CID 166138875) is tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate.

What is the SMILES notation for tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate?

The canonical SMILES for tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate is COCOc1cc(-c2ccc3c(N4CCC5(CCCN5C(=O)OC(C)(C)C)CC4)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c(F)ccc2c1.

What is the InChIKey of tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate?

The InChIKey is PAYMEQGJBFBTEY-HVFHAACISA-N. The full InChI is InChI=1S/C52H68F3N5O5Si/c1-33(2)66(34(3)4,35(5)6)26-17-40-43(54)16-13-36-27-38(64-32-62-10)28-42(44(36)40)39-14-15-41-46(45(39)55)56-48(63-31-52-19-11-22-59(52)30-37(53)29-52)57-47(41)58-24-20-51(21-25-58)18-12-23-60(51)49(61)65-50(7,8)9/h13-16,27-28,33-35,37H,11-12,18-25,29-32H2,1-10H3/t37-,52+/m1/s1.

What are the key properties of tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate?

tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate has a molecular weight of 928.23 g/mol, XLogP of 11.61, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-1,8-diazaspiro[4.5]decane-1-carboxylate is sourced from PubChem (CID 166138875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).