tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

C44H52ClF3N6O4SSi — CID 169126450

About tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate

tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (PubChem CID 169126450) has the molecular formula C44H52ClF3N6O4SSi and a molecular weight of 881.54 g/mol. Its IUPAC name is tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• PubChem CID: 169126450
• Molecular Formula: C44H52ClF3N6O4SSi
• Molecular Weight: 881.54 g/mol
• Exact Mass: 880.32
• IUPAC Name: tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@@H]6C[C@H](C5)[C@H](O[Si](C)(C)C(C)(C)C)C6)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c2c1C#N
• InChI: InChI=1S/C44H52ClF3N6O4SSi/c1-42(2,3)57-41(55)52-39-29(19-49)33-27(10-11-31(47)37(33)59-39)34-30(45)16-28-36(35(34)48)50-40(56-23-44-12-9-13-54(44)21-25(17-44)18-46)51-38(28)53-20-24-14-26(22-53)32(15-24)58-60(7,8)43(4,5)6/h10-11,16,18,24,26,32H,9,12-15,17,20-23H2,1-8H3,(H,52,55)/b25-18-/t24-,26-,32-,44?/m1/s1
• InChIKey: JISZXEARIIZHQU-SPPSKSIPSA-N
• XLogP: 11.37
• TPSA: 112.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.54
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate (CID 169126450) is tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is CC(C)(C)OC(=O)Nc1sc2c(F)ccc(-c3c(Cl)cc4c(N5C[C@@H]6C[C@H](C5)[C@H](O[Si](C)(C)C(C)(C)C)C6)nc(OCC56CCCN5C/C(=C\F)C6)nc4c3F)c2c1C#N.

What is the InChIKey of tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

The InChIKey is JISZXEARIIZHQU-SPPSKSIPSA-N. The full InChI is InChI=1S/C44H52ClF3N6O4SSi/c1-42(2,3)57-41(55)52-39-29(19-49)33-27(10-11-31(47)37(33)59-39)34-30(45)16-28-36(35(34)48)50-40(56-23-44-12-9-13-54(44)21-25(17-44)18-46)51-38(28)53-20-24-14-26(22-53)32(15-24)58-60(7,8)43(4,5)6/h10-11,16,18,24,26,32H,9,12-15,17,20-23H2,1-8H3,(H,52,55)/b25-18-/t24-,26-,32-,44?/m1/s1.

What are the key properties of tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate?

tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate has a molecular weight of 881.54 g/mol, XLogP of 11.37, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-[(1R,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-azabicyclo[3.2.1]octan-3-yl]-6-chloro-8-fluoro-2-[[(6Z)-6-(fluoromethylidene)-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl]methoxy]quinazolin-7-yl]-3-cyano-7-fluoro-1-benzothiophen-2-yl]carbamate is sourced from PubChem (CID 169126450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).