1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one

C33H33F2N3O6 — CID 158890659

About 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one

1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one (PubChem CID 158890659) has the molecular formula C33H33F2N3O6 and a molecular weight of 605.64 g/mol. Its IUPAC name is 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one
• PubChem CID: 158890659
• Molecular Formula: C33H33F2N3O6
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.23
• IUPAC Name: 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one
• SMILES: Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ncnc4cc(OCCCN5CCOCC5)c5c(c34)OCCO5)c(F)c2)c1
• InChI: InChI=1S/C33H33F2N3O6/c1-21-3-5-25(34)23(15-21)18-24(39)16-22-4-6-28(26(35)17-22)44-33-30-27(36-20-37-33)19-29(31-32(30)43-14-13-42-31)41-10-2-7-38-8-11-40-12-9-38/h3-6,15,17,19-20H,2,7-14,16,18H2,1H3
• InChIKey: JEENHHZLWZJYQR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 92.24 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
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 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one?

The IUPAC name of 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one (CID 158890659) is 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one.

What is the SMILES notation for 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one?

The canonical SMILES for 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one is Cc1ccc(F)c(CC(=O)Cc2ccc(Oc3ncnc4cc(OCCCN5CCOCC5)c5c(c34)OCCO5)c(F)c2)c1.

What is the InChIKey of 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one?

The InChIKey is JEENHHZLWZJYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F2N3O6/c1-21-3-5-25(34)23(15-21)18-24(39)16-22-4-6-28(26(35)17-22)44-33-30-27(36-20-37-33)19-29(31-32(30)43-14-13-42-31)41-10-2-7-38-8-11-40-12-9-38/h3-6,15,17,19-20H,2,7-14,16,18H2,1H3.

What are the key properties of 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one?

1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one has a molecular weight of 605.64 g/mol, XLogP of 5.24, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-fluoro-5-methylphenyl)-3-[3-fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]propan-2-one is sourced from PubChem (CID 158890659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).