ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen

C39H42F2N6O5 — CID 144548544

About ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen

ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen (PubChem CID 144548544) has the molecular formula C39H42F2N6O5 and a molecular weight of 712.80 g/mol. Its IUPAC name is ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen
• PubChem CID: 144548544
• Molecular Formula: C39H42F2N6O5
• Molecular Weight: 712.80 g/mol
• Exact Mass: 712.32
• IUPAC Name: ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen
• SMILES: CC.COc1cc2ncnc(Oc3ccc(Nc4nccc5cc(C)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCOCC1.[H][H]
• InChI: InChI=1S/C37H34F2N6O5.C2H6.H2/c1-23-18-24-10-11-40-35(34(24)37(46)45(23)27-7-4-25(38)5-8-27)43-26-6-9-31(29(39)19-26)50-36-28-20-33(32(47-2)21-30(28)41-22-42-36)49-15-3-12-44-13-16-48-17-14-44;1-2;/h4-11,18-22H,3,12-17H2,1-2H3,(H,40,43);1-2H3;1H
• InChIKey: CDYORZLBHATQJX-UHFFFAOYSA-N
• XLogP: 7.83
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.80
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen?

The IUPAC name of ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen (CID 144548544) is ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen.

What is the SMILES notation for ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen?

The canonical SMILES for ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen is CC.COc1cc2ncnc(Oc3ccc(Nc4nccc5cc(C)n(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCCN1CCOCC1.[H][H].

What is the InChIKey of ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen?

The InChIKey is CDYORZLBHATQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34F2N6O5.C2H6.H2/c1-23-18-24-10-11-40-35(34(24)37(46)45(23)27-7-4-25(38)5-8-27)43-26-6-9-31(29(39)19-26)50-36-28-20-33(32(47-2)21-30(28)41-22-42-36)49-15-3-12-44-13-16-48-17-14-44;1-2;/h4-11,18-22H,3,12-17H2,1-2H3,(H,40,43);1-2H3;1H.

What are the key properties of ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen?

ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen has a molecular weight of 712.80 g/mol, XLogP of 7.83, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;8-[3-fluoro-4-[7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-yl]oxyanilino]-2-(4-fluorophenyl)-3-methyl-2,7-naphthyridin-1-one;molecular hydrogen is sourced from PubChem (CID 144548544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).