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

C32H31F4N5O6 — CID 146438740

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

1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea (PubChem CID 146438740) has the molecular formula C32H31F4N5O6 and a molecular weight of 657.62 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea
• PubChem CID: 146438740
• Molecular Formula: C32H31F4N5O6
• Molecular Weight: 657.62 g/mol
• Exact Mass: 657.22
• IUPAC Name: 1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea
• SMILES: O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1C(F)(F)F
• InChI: InChI=1S/C32H31F4N5O6/c33-21-4-2-20(3-5-21)18-37-31(42)40-24-7-6-22(16-23(24)32(34,35)36)47-30-27-25(38-19-39-30)17-26(28-29(27)46-15-14-45-28)44-11-1-8-41-9-12-43-13-10-41/h2-7,16-17,19H,1,8-15,18H2,(H2,37,40,42)
• InChIKey: KCBXWQWLUFCNSG-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.62
LogP ≤ 5	5.77
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-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea (CID 146438740) is 1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea is O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1C(F)(F)F.

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

The InChIKey is KCBXWQWLUFCNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O6/c33-21-4-2-20(3-5-21)18-37-31(42)40-24-7-6-22(16-23(24)32(34,35)36)47-30-27-25(38-19-39-30)17-26(28-29(27)46-15-14-45-28)44-11-1-8-41-9-12-43-13-10-41/h2-7,16-17,19H,1,8-15,18H2,(H2,37,40,42).

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

1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea has a molecular weight of 657.62 g/mol, XLogP of 5.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-fluorophenyl)methyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]-2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 146438740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).