4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

C43H52F3N5O2Si — CID 162766559

About 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (PubChem CID 162766559) has the molecular formula C43H52F3N5O2Si and a molecular weight of 756.00 g/mol. Its IUPAC name is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• PubChem CID: 162766559
• Molecular Formula: C43H52F3N5O2Si
• Molecular Weight: 756.00 g/mol
• Exact Mass: 755.38
• IUPAC Name: 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C43H52F3N5O2Si/c1-25(2)54(26(3)4,27(5)6)17-14-34-37(45)13-8-28-18-32(52)19-36(38(28)34)33-11-12-35-40(39(33)46)48-42(49-41(35)50-22-30-9-10-31(23-50)47-30)53-24-43-15-7-16-51(43)21-29(44)20-43/h8,11-13,18-19,25-27,29-31,47,52H,7,9-10,15-16,20-24H2,1-6H3/t29-,30-,31+,43+/m1/s1
• InChIKey: LWSMKNPWJODVNS-AVPCFVMSSA-N
• XLogP: 8.90
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.00
LogP ≤ 5	8.90
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 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The IUPAC name of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol (CID 162766559) is 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The canonical SMILES for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3ccc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

The InChIKey is LWSMKNPWJODVNS-AVPCFVMSSA-N. The full InChI is InChI=1S/C43H52F3N5O2Si/c1-25(2)54(26(3)4,27(5)6)17-14-34-37(45)13-8-28-18-32(52)19-36(38(28)34)33-11-12-35-40(39(33)46)48-42(49-41(35)50-22-30-9-10-31(23-50)47-30)53-24-43-15-7-16-51(43)21-29(44)20-43/h8,11-13,18-19,25-27,29-31,47,52H,7,9-10,15-16,20-24H2,1-6H3/t29-,30-,31+,43+/m1/s1.

What are the key properties of 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol?

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol has a molecular weight of 756.00 g/mol, XLogP of 8.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinazolin-7-yl]-6-fluoro-5-[2-tri(propan-2-yl)silylethynyl]naphthalen-2-ol is sourced from PubChem (CID 162766559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).