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

C33H33ClFN3O6 — CID 158044793

About 1-(4-chloro-3-methylphenyl)-3-[2-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-(4-chloro-3-methylphenyl)-3-[2-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 158044793) has the molecular formula C33H33ClFN3O6 and a molecular weight of 622.09 g/mol. Its IUPAC name is 1-(4-chloro-3-methylphenyl)-3-[2-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-(4-chloro-3-methylphenyl)-3-[2-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: 158044793
• Molecular Formula: C33H33ClFN3O6
• Molecular Weight: 622.09 g/mol
• Exact Mass: 621.20
• IUPAC Name: 1-(4-chloro-3-methylphenyl)-3-[2-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: Cc1cc(CC(=O)Cc2ccc(Oc3ncnc4cc(OCCCN5CCOCC5)c5c(c34)OCCO5)cc2F)ccc1Cl
• InChI: InChI=1S/C33H33ClFN3O6/c1-21-15-22(3-6-26(21)34)16-24(39)17-23-4-5-25(18-27(23)35)44-33-30-28(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/h3-6,15,18-20H,2,7-14,16-17H2,1H3
• InChIKey: FITYCBJCXVDXMA-UHFFFAOYSA-N
• XLogP: 5.75
• 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	622.09
LogP ≤ 5	5.75
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-(4-chloro-3-methylphenyl)-3-[2-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-(4-chloro-3-methylphenyl)-3-[2-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 158044793) is 1-(4-chloro-3-methylphenyl)-3-[2-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-(4-chloro-3-methylphenyl)-3-[2-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-(4-chloro-3-methylphenyl)-3-[2-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 Cc1cc(CC(=O)Cc2ccc(Oc3ncnc4cc(OCCCN5CCOCC5)c5c(c34)OCCO5)cc2F)ccc1Cl.

What is the InChIKey of 1-(4-chloro-3-methylphenyl)-3-[2-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 FITYCBJCXVDXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O6/c1-21-15-22(3-6-26(21)34)16-24(39)17-23-4-5-25(18-27(23)35)44-33-30-28(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/h3-6,15,18-20H,2,7-14,16-17H2,1H3.

What are the key properties of 1-(4-chloro-3-methylphenyl)-3-[2-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-(4-chloro-3-methylphenyl)-3-[2-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 622.09 g/mol, XLogP of 5.75, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-3-methylphenyl)-3-[2-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 158044793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).