(1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C45H60FN7O3Si — CID 174214024

About (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

(1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 174214024) has the molecular formula C45H60FN7O3Si and a molecular weight of 794.11 g/mol. Its IUPAC name is (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 174214024
• Molecular Formula: C45H60FN7O3Si
• Molecular Weight: 794.11 g/mol
• Exact Mass: 793.45
• IUPAC Name: (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: CCC1CN2CC(CC)CC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)c3ccc(-c4n[nH]c5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1
• InChI: InChI=1S/C45H60FN7O3Si/c1-9-30-20-45(21-31(10-2)23-52(45)22-30)26-56-43-47-41-36(42(48-43)51-24-33-14-15-34(25-51)53(33)44(54)55)17-16-35(39(41)46)40-38-32(12-11-13-37(38)49-50-40)18-19-57(27(3)4,28(5)6)29(7)8/h11-13,16-17,27-31,33-34H,9-10,14-15,20-26H2,1-8H3,(H,49,50)(H,54,55)/t30?,31?,33-,34+,45?
• InChIKey: ALAHKKDUXITPKH-FYZQXYHXSA-N
• XLogP: 9.49
• TPSA: 110.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	794.11
LogP ≤ 5	9.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 174214024) is (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is CCC1CN2CC(CC)CC2(COc2nc(N3C[C@H]4CC[C@@H](C3)N4C(=O)O)c3ccc(-c4n[nH]c5cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c45)c(F)c3n2)C1.

What is the InChIKey of (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is ALAHKKDUXITPKH-FYZQXYHXSA-N. The full InChI is InChI=1S/C45H60FN7O3Si/c1-9-30-20-45(21-31(10-2)23-52(45)22-30)26-56-43-47-41-36(42(48-43)51-24-33-14-15-34(25-51)53(33)44(54)55)17-16-35(39(41)46)40-38-32(12-11-13-37(38)49-50-40)18-19-57(27(3)4,28(5)6)29(7)8/h11-13,16-17,27-31,33-34H,9-10,14-15,20-26H2,1-8H3,(H,49,50)(H,54,55)/t30?,31?,33-,34+,45?.

What are the key properties of (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

(1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 794.11 g/mol, XLogP of 9.49, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S)-3-[2-[(2,6-diethyl-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoro-7-[4-[2-tri(propan-2-yl)silylethynyl]-1H-indazol-3-yl]quinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 174214024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).