[(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate

C60H74ClFN8O13 — CID 176987312

About [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate

[(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate (PubChem CID 176987312) has the molecular formula C60H74ClFN8O13 and a molecular weight of 1169.75 g/mol. Its IUPAC name is [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate.

Molecular Properties

• Compound Name: [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate
• PubChem CID: 176987312
• Molecular Formula: C60H74ClFN8O13
• Molecular Weight: 1169.75 g/mol
• Exact Mass: 1168.50
• IUPAC Name: [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate
• SMILES: COc1ccc([C@@H](OC(=O)OCc2ccc(NC(=O)[C@H](C)CCC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COC3CC/C=C\CCC3)C(C)C)cc2)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1
• InChI: InChI=1S/C60H74ClFN8O13/c1-39(2)56(67-54(73)36-80-31-30-79-29-28-77-25-22-63-53(72)37-81-44-10-8-6-5-7-9-11-44)52(71)20-12-40(3)59(74)66-42-15-13-41(14-16-42)35-82-60(75)83-58(50-19-21-55(76-4)69-68-50)46-33-47(49(62)34-48(46)61)57-45-18-17-43(32-51(45)64-38-65-57)70-23-26-78-27-24-70/h5-6,13-19,21,32-34,38-40,44,56,58H,7-12,20,22-31,35-37H2,1-4H3,(H,63,72)(H,66,74)(H,67,73)/b6-5-/t40-,44?,56+,58+/m1/s1
• InChIKey: RQPYIVRMDKDXOM-LNUBYXQESA-N
• XLogP: 8.30
• TPSA: 250.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 30
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1169.75
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate?

The IUPAC name of [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate (CID 176987312) is [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate.

What is the SMILES notation for [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate?

The canonical SMILES for [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate is COc1ccc([C@@H](OC(=O)OCc2ccc(NC(=O)[C@H](C)CCC(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)COC3CC/C=C\CCC3)C(C)C)cc2)c2cc(-c3ncnc4cc(N5CCOCC5)ccc34)c(F)cc2Cl)nn1.

What is the InChIKey of [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate?

The InChIKey is RQPYIVRMDKDXOM-LNUBYXQESA-N. The full InChI is InChI=1S/C60H74ClFN8O13/c1-39(2)56(67-54(73)36-80-31-30-79-29-28-77-25-22-63-53(72)37-81-44-10-8-6-5-7-9-11-44)52(71)20-12-40(3)59(74)66-42-15-13-41(14-16-42)35-82-60(75)83-58(50-19-21-55(76-4)69-68-50)46-33-47(49(62)34-48(46)61)57-45-18-17-43(32-51(45)64-38-65-57)70-23-26-78-27-24-70/h5-6,13-19,21,32-34,38-40,44,56,58H,7-12,20,22-31,35-37H2,1-4H3,(H,63,72)(H,66,74)(H,67,73)/b6-5-/t40-,44?,56+,58+/m1/s1.

What are the key properties of [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate?

[(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate has a molecular weight of 1169.75 g/mol, XLogP of 8.30, 30 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(S)-[2-chloro-4-fluoro-5-(7-morpholin-4-ylquinazolin-4-yl)phenyl]-(6-methoxypyridazin-3-yl)methyl] [4-[[(2R,6S)-6-[[2-[2-[2-[2-[[2-[(4E)-cyclooct-4-en-1-yl]oxyacetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]-2,7-dimethyl-5-oxooctanoyl]amino]phenyl]methyl carbonate is sourced from PubChem (CID 176987312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).