1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

C26H20F2N4O3 — CID 155756009

About 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one

1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (PubChem CID 155756009) has the molecular formula C26H20F2N4O3 and a molecular weight of 474.47 g/mol. Its IUPAC name is 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
• PubChem CID: 155756009
• Molecular Formula: C26H20F2N4O3
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.15
• IUPAC Name: 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(F)c3)c21
• InChI: InChI=1S/C26H20F2N4O3/c1-2-23(33)32-10-11-34-25-21(32)8-7-20-24(25)26(30-15-29-20)31-18-6-9-22(19(28)13-18)35-14-16-4-3-5-17(27)12-16/h2-9,12-13,15H,1,10-11,14H2,(H,29,30,31)
• InChIKey: LAJOQYSXYYZVDH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?

The IUPAC name of 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one (CID 155756009) is 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?

The canonical SMILES for 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is C=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4cccc(F)c4)c(F)c3)c21.

What is the InChIKey of 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?

The InChIKey is LAJOQYSXYYZVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F2N4O3/c1-2-23(33)32-10-11-34-25-21(32)8-7-20-24(25)26(30-15-29-20)31-18-6-9-22(19(28)13-18)35-14-16-4-3-5-17(27)12-16/h2-9,12-13,15H,1,10-11,14H2,(H,29,30,31).

What are the key properties of 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one?

1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one has a molecular weight of 474.47 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[3-fluoro-4-[(3-fluorophenyl)methoxy]anilino]-2,3-dihydropyrimido[4,5-h][1,4]benzoxazin-4-yl]prop-2-en-1-one is sourced from PubChem (CID 155756009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).