1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid

C44H52F4N4O4Si — CID 171062975

About 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid

1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 171062975) has the molecular formula C44H52F4N4O4Si and a molecular weight of 805.00 g/mol. Its IUPAC name is 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid
• PubChem CID: 171062975
• Molecular Formula: C44H52F4N4O4Si
• Molecular Weight: 805.00 g/mol
• Exact Mass: 804.37
• IUPAC Name: 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid
• SMILES: CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CCCC(C)(C(=O)O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C
• InChI: InChI=1S/C44H52F4N4O4Si/c1-25(2)57(26(3)4,27(5)6)17-12-31-34(46)11-10-28-18-30(53)19-32(36(28)31)37-35(47)20-33-39(38(37)48)49-42(56-24-44-14-9-16-52(44)22-29(45)21-44)50-40(33)51-15-8-13-43(7,23-51)41(54)55/h10-11,18-20,25-27,29,53H,8-9,13-16,21-24H2,1-7H3,(H,54,55)/t29-,43?,44+/m1/s1
• InChIKey: PKMJPJPNPVYNCP-ZNQGZDBOSA-N
• XLogP: 9.79
• TPSA: 99.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.00
LogP ≤ 5	9.79
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 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid?

The IUPAC name of 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid (CID 171062975) is 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid.

What is the SMILES notation for 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid?

The canonical SMILES for 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid is CC(C)[Si](C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CCCC(C)(C(=O)O)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12)(C(C)C)C(C)C.

What is the InChIKey of 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid?

The InChIKey is PKMJPJPNPVYNCP-ZNQGZDBOSA-N. The full InChI is InChI=1S/C44H52F4N4O4Si/c1-25(2)57(26(3)4,27(5)6)17-12-31-34(46)11-10-28-18-30(53)19-32(36(28)31)37-35(47)20-33-39(38(37)48)49-42(56-24-44-14-9-16-52(44)22-29(45)21-44)50-40(33)51-15-8-13-43(7,23-51)41(54)55/h10-11,18-20,25-27,29,53H,8-9,13-16,21-24H2,1-7H3,(H,54,55)/t29-,43?,44+/m1/s1.

What are the key properties of 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid?

1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 805.00 g/mol, XLogP of 9.79, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6,8-difluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-[7-fluoro-3-hydroxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]quinazolin-4-yl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 171062975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).