8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one

C34H29F2N5O6 — CID 71510708

About 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one

8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one (PubChem CID 71510708) has the molecular formula C34H29F2N5O6 and a molecular weight of 641.63 g/mol. Its IUPAC name is 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one.

Molecular Properties

• Compound Name: 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
• PubChem CID: 71510708
• Molecular Formula: C34H29F2N5O6
• Molecular Weight: 641.63 g/mol
• Exact Mass: 641.21
• IUPAC Name: 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one
• SMILES: COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5ccn(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCOC
• InChI: InChI=1S/C34H29F2N5O6/c1-43-13-15-45-29-18-25-27(19-30(29)46-16-14-44-2)38-20-39-33(25)47-28-8-5-23(17-26(28)36)40-32-31-21(9-11-37-32)10-12-41(34(31)42)24-6-3-22(35)4-7-24/h3-12,17-20H,13-16H2,1-2H3,(H,37,40)
• InChIKey: OFEZBCJGQMWCMT-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 118.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	6.19
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 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?

The IUPAC name of 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one (CID 71510708) is 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one.

What is the SMILES notation for 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?

The canonical SMILES for 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one is COCCOc1cc2ncnc(Oc3ccc(Nc4nccc5ccn(-c6ccc(F)cc6)c(=O)c45)cc3F)c2cc1OCCOC.

What is the InChIKey of 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?

The InChIKey is OFEZBCJGQMWCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O6/c1-43-13-15-45-29-18-25-27(19-30(29)46-16-14-44-2)38-20-39-33(25)47-28-8-5-23(17-26(28)36)40-32-31-21(9-11-37-32)10-12-41(34(31)42)24-6-3-22(35)4-7-24/h3-12,17-20H,13-16H2,1-2H3,(H,37,40).

What are the key properties of 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one?

8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one has a molecular weight of 641.63 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[6,7-bis(2-methoxyethoxy)quinazolin-4-yl]oxy-3-fluoroanilino]-2-(4-fluorophenyl)-2,7-naphthyridin-1-one is sourced from PubChem (CID 71510708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).