1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea

C30H30FN5O4 — CID 67204662

About 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea

1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea (PubChem CID 67204662) has the molecular formula C30H30FN5O4 and a molecular weight of 543.60 g/mol. Its IUPAC name is 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
• PubChem CID: 67204662
• Molecular Formula: C30H30FN5O4
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.23
• IUPAC Name: 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea
• SMILES: CCN(CC)C(C)(O)COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2cc1C#N
• InChI: InChI=1S/C30H30FN5O4/c1-4-36(5-2)30(3,38)19-39-28-17-26-25(16-20(28)18-32)27(14-15-33-26)40-24-12-10-23(11-13-24)35-29(37)34-22-8-6-21(31)7-9-22/h6-17,38H,4-5,19H2,1-3H3,(H2,34,35,37)
• InChIKey: XCTILJRDCNFCCJ-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 119.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

The IUPAC name of 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea (CID 67204662) is 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea.

What is the SMILES notation for 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

The canonical SMILES for 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea is CCN(CC)C(C)(O)COc1cc2nccc(Oc3ccc(NC(=O)Nc4ccc(F)cc4)cc3)c2cc1C#N.

What is the InChIKey of 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

The InChIKey is XCTILJRDCNFCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN5O4/c1-4-36(5-2)30(3,38)19-39-28-17-26-25(16-20(28)18-32)27(14-15-33-26)40-24-12-10-23(11-13-24)35-29(37)34-22-8-6-21(31)7-9-22/h6-17,38H,4-5,19H2,1-3H3,(H2,34,35,37).

What are the key properties of 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea?

1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea has a molecular weight of 543.60 g/mol, XLogP of 6.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-cyano-7-[2-(diethylamino)-2-hydroxypropoxy]quinolin-4-yl]oxyphenyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 67204662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).