1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

C32H33ClFN5O6 — CID 146438511

About 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea

1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (PubChem CID 146438511) has the molecular formula C32H33ClFN5O6 and a molecular weight of 638.10 g/mol. Its IUPAC name is 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 146438511
• Molecular Formula: C32H33ClFN5O6
• Molecular Weight: 638.10 g/mol
• Exact Mass: 637.21
• IUPAC Name: 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
• SMILES: CC(NC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C32H33ClFN5O6/c1-20(21-3-5-22(34)6-4-21)37-32(40)38-25-8-7-23(17-24(25)33)45-31-28-26(35-19-36-31)18-27(29-30(28)44-16-15-43-29)42-12-2-9-39-10-13-41-14-11-39/h3-8,17-20H,2,9-16H2,1H3,(H2,37,38,40)
• InChIKey: YKJIYRBCWSFUEU-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.10
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
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-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

The IUPAC name of 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea (CID 146438511) is 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea.

What is the SMILES notation for 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

The canonical SMILES for 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is CC(NC(=O)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl)c1ccc(F)cc1.

What is the InChIKey of 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

The InChIKey is YKJIYRBCWSFUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClFN5O6/c1-20(21-3-5-22(34)6-4-21)37-32(40)38-25-8-7-23(17-24(25)33)45-31-28-26(35-19-36-31)18-27(29-30(28)44-16-15-43-29)42-12-2-9-39-10-13-41-14-11-39/h3-8,17-20H,2,9-16H2,1H3,(H2,37,38,40).

What are the key properties of 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea?

1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea has a molecular weight of 638.10 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 146438511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).