1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

C27H23F2N3O5 — CID 146438791

About 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea

1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (PubChem CID 146438791) has the molecular formula C27H23F2N3O5 and a molecular weight of 507.49 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• PubChem CID: 146438791
• Molecular Formula: C27H23F2N3O5
• Molecular Weight: 507.49 g/mol
• Exact Mass: 507.16
• IUPAC Name: 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea
• SMILES: COc1cc2nccc(Oc3ccc(NC(=O)N[C@H](C)c4ccc(F)cc4)c(F)c3)c2c2c1OCCO2
• InChI: InChI=1S/C27H23F2N3O5/c1-15(16-3-5-17(28)6-4-16)31-27(33)32-20-8-7-18(13-19(20)29)37-22-9-10-30-21-14-23(34-2)25-26(24(21)22)36-12-11-35-25/h3-10,13-15H,11-12H2,1-2H3,(H2,31,32,33)/t15-/m1/s1
• InChIKey: UGXKJPSIGKZBRK-OAHLLOKOSA-N
• XLogP: 5.97
• TPSA: 90.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.49
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea (CID 146438791) is 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea.

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

The canonical SMILES for 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is COc1cc2nccc(Oc3ccc(NC(=O)N[C@H](C)c4ccc(F)cc4)c(F)c3)c2c2c1OCCO2.

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

The InChIKey is UGXKJPSIGKZBRK-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H23F2N3O5/c1-15(16-3-5-17(28)6-4-16)31-27(33)32-20-8-7-18(13-19(20)29)37-22-9-10-30-21-14-23(34-2)25-26(24(21)22)36-12-11-35-25/h3-10,13-15H,11-12H2,1-2H3,(H2,31,32,33)/t15-/m1/s1.

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

1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea has a molecular weight of 507.49 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[(5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-10-yl)oxy]phenyl]-3-[(1R)-1-(4-fluorophenyl)ethyl]urea is sourced from PubChem (CID 146438791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).