tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate

C50H64F3N5O5Si — CID 171423202

About tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate

tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate (PubChem CID 171423202) has the molecular formula C50H64F3N5O5Si and a molecular weight of 900.17 g/mol. Its IUPAC name is tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate
• PubChem CID: 171423202
• Molecular Formula: C50H64F3N5O5Si
• Molecular Weight: 900.17 g/mol
• Exact Mass: 899.46
• IUPAC Name: tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate
• SMILES: COCOc1cc(-c2ccc3c(N4CCC5(CCN5C(=O)OC(C)(C)C)C4)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/C50H64F3N5O5Si/c1-31(2)64(32(3)4,33(5)6)23-16-38-41(52)15-12-34-24-36(62-30-60-10)25-40(42(34)38)37-13-14-39-44(43(37)53)54-46(61-29-50-17-11-20-57(50)27-35(51)26-50)55-45(39)56-21-18-49(28-56)19-22-58(49)47(59)63-48(7,8)9/h12-15,24-25,31-33,35H,11,17-22,26-30H2,1-10H3/t35-,49?,50+/m1/s1
• InChIKey: FARQWEFCHHLJFU-VGDKZDNISA-N
• XLogP: 10.83
• TPSA: 89.49 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.17
LogP ≤ 5	10.83
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 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The IUPAC name of tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate (CID 171423202) is tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The canonical SMILES for tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate is COCOc1cc(-c2ccc3c(N4CCC5(CCN5C(=O)OC(C)(C)C)C4)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 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate?

The InChIKey is FARQWEFCHHLJFU-VGDKZDNISA-N. The full InChI is InChI=1S/C50H64F3N5O5Si/c1-31(2)64(32(3)4,33(5)6)23-16-38-41(52)15-12-34-24-36(62-30-60-10)25-40(42(34)38)37-13-14-39-44(43(37)53)54-46(61-29-50-17-11-20-57(50)27-35(51)26-50)55-45(39)56-21-18-49(28-56)19-22-58(49)47(59)63-48(7,8)9/h12-15,24-25,31-33,35H,11,17-22,26-30H2,1-10H3/t35-,49?,50+/m1/s1.

What are the key properties of tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate?

tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate has a molecular weight of 900.17 g/mol, XLogP of 10.83, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[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]-1,7-diazaspiro[3.4]octane-1-carboxylate is sourced from PubChem (CID 171423202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).