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

C27H24ClFN4O5 — CID 146438797

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

1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (PubChem CID 146438797) has the molecular formula C27H24ClFN4O5 and a molecular weight of 538.96 g/mol. Its IUPAC name is 1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 146438797
• Molecular Formula: C27H24ClFN4O5
• Molecular Weight: 538.96 g/mol
• Exact Mass: 538.14
• IUPAC Name: 1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• SMILES: CCOc1cc2ncnc(Oc3ccc(NC(=O)N[C@H](C)c4ccc(F)cc4)c(Cl)c3)c2c2c1OCCO2
• InChI: InChI=1S/C27H24ClFN4O5/c1-3-35-22-13-21-23(25-24(22)36-10-11-37-25)26(31-14-30-21)38-18-8-9-20(19(28)12-18)33-27(34)32-15(2)16-4-6-17(29)7-5-16/h4-9,12-15H,3,10-11H2,1-2H3,(H2,32,33,34)/t15-/m1/s1
• InChIKey: OXCYWFUVPOFQQD-OAHLLOKOSA-N
• XLogP: 6.27
• TPSA: 103.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.96
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (CID 146438797) is 1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

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

The canonical SMILES for 1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is CCOc1cc2ncnc(Oc3ccc(NC(=O)N[C@H](C)c4ccc(F)cc4)c(Cl)c3)c2c2c1OCCO2.

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

The InChIKey is OXCYWFUVPOFQQD-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H24ClFN4O5/c1-3-35-22-13-21-23(25-24(22)36-10-11-37-25)26(31-14-30-21)38-18-8-9-20(19(28)12-18)33-27(34)32-15(2)16-4-6-17(29)7-5-16/h4-9,12-15H,3,10-11H2,1-2H3,(H2,32,33,34)/t15-/m1/s1.

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

1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea has a molecular weight of 538.96 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[(5-ethoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 146438797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).