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

C31H31ClFN5O6 — CID 146438736

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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]urea (PubChem CID 146438736) has the molecular formula C31H31ClFN5O6 and a molecular weight of 624.07 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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]urea
• PubChem CID: 146438736
• Molecular Formula: C31H31ClFN5O6
• Molecular Weight: 624.07 g/mol
• Exact Mass: 623.19
• 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-[(4-fluorophenyl)methyl]urea
• SMILES: O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl
• InChI: InChI=1S/C31H31ClFN5O6/c32-23-16-22(6-7-24(23)37-31(39)34-18-20-2-4-21(33)5-3-20)44-30-27-25(35-19-36-30)17-26(28-29(27)43-15-14-42-28)41-11-1-8-38-9-12-40-13-10-38/h2-7,16-17,19H,1,8-15,18H2,(H2,34,37,39)
• InChIKey: PKZHGBQKUZUYNK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.07
LogP ≤ 5	5.41
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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]urea (CID 146438736) 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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]urea is O=C(NCc1ccc(F)cc1)Nc1ccc(Oc2ncnc3cc(OCCCN4CCOCC4)c4c(c23)OCCO4)cc1Cl.

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-[(4-fluorophenyl)methyl]urea?

The InChIKey is PKZHGBQKUZUYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClFN5O6/c32-23-16-22(6-7-24(23)37-31(39)34-18-20-2-4-21(33)5-3-20)44-30-27-25(35-19-36-30)17-26(28-29(27)43-15-14-42-28)41-11-1-8-38-9-12-40-13-10-38/h2-7,16-17,19H,1,8-15,18H2,(H2,34,37,39).

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-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]urea has a molecular weight of 624.07 g/mol, XLogP of 5.41, 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-[(4-fluorophenyl)methyl]urea is sourced from PubChem (CID 146438736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).