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

C31H29F4N5O6 — CID 146403770

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea (PubChem CID 146403770) has the molecular formula C31H29F4N5O6 and a molecular weight of 643.59 g/mol. Its IUPAC name is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
• PubChem CID: 146403770
• Molecular Formula: C31H29F4N5O6
• Molecular Weight: 643.59 g/mol
• Exact Mass: 643.21
• IUPAC Name: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea
• SMILES: O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cc(C(F)(F)F)ccc1F
• InChI: InChI=1S/C31H29F4N5O6/c32-22-7-2-19(31(33,34)35)16-23(22)39-30(41)38-20-3-5-21(6-4-20)46-29-26-24(36-18-37-29)17-25(27-28(26)45-15-14-44-27)43-11-1-8-40-9-12-42-13-10-40/h2-7,16-18H,1,8-15H2,(H2,38,39,41)
• InChIKey: SZSDKEQZCBOVMW-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.59
LogP ≤ 5	6.10
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-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea?

The IUPAC name of 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea (CID 146403770) is 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea.

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

The canonical SMILES for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea is O=C(Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1)Nc1cc(C(F)(F)F)ccc1F.

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

The InChIKey is SZSDKEQZCBOVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F4N5O6/c32-22-7-2-19(31(33,34)35)16-23(22)39-30(41)38-20-3-5-21(6-4-20)46-29-26-24(36-18-37-29)17-25(27-28(26)45-15-14-44-27)43-11-1-8-40-9-12-42-13-10-40/h2-7,16-18H,1,8-15H2,(H2,38,39,41).

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

1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea has a molecular weight of 643.59 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]urea is sourced from PubChem (CID 146403770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).