2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

C38H37FN6O5 — CID 155600121

About 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide

2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (PubChem CID 155600121) has the molecular formula C38H37FN6O5 and a molecular weight of 676.75 g/mol. Its IUPAC name is 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
• PubChem CID: 155600121
• Molecular Formula: C38H37FN6O5
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.28
• IUPAC Name: 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide
• SMILES: COc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCCN1CCOCC1
• InChI: InChI=1S/C38H37FN6O5/c1-48-33-22-32-29(21-34(33)50-17-7-14-44-15-18-49-19-16-44)35(42-24-41-32)43-31-13-12-27(20-30(31)39)38(37(40)47,26-9-3-2-4-10-26)45-23-25-8-5-6-11-28(25)36(45)46/h2-6,8-13,20-22,24H,7,14-19,23H2,1H3,(H2,40,47)(H,41,42,43)
• InChIKey: RNOVIZCXPHNNKP-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 132.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The IUPAC name of 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide (CID 155600121) is 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide.

What is the SMILES notation for 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The canonical SMILES for 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is COc1cc2ncnc(Nc3ccc(C(C(N)=O)(c4ccccc4)N4Cc5ccccc5C4=O)cc3F)c2cc1OCCCN1CCOCC1.

What is the InChIKey of 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

The InChIKey is RNOVIZCXPHNNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37FN6O5/c1-48-33-22-32-29(21-34(33)50-17-7-14-44-15-18-49-19-16-44)35(42-24-41-32)43-31-13-12-27(20-30(31)39)38(37(40)47,26-9-3-2-4-10-26)45-23-25-8-5-6-11-28(25)36(45)46/h2-6,8-13,20-22,24H,7,14-19,23H2,1H3,(H2,40,47)(H,41,42,43).

What are the key properties of 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide?

2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide has a molecular weight of 676.75 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]amino]phenyl]-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetamide is sourced from PubChem (CID 155600121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).