1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea

C25H29FN4O3 — CID 645912

About 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 645912) has the molecular formula C25H29FN4O3 and a molecular weight of 452.53 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
• PubChem CID: 645912
• Molecular Formula: C25H29FN4O3
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.22
• IUPAC Name: 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
• SMILES: CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1
• InChI: InChI=1S/C25H29FN4O3/c1-2-18-7-8-22-19(15-18)16-20(24(31)27-22)17-30(10-9-29-11-13-33-14-12-29)25(32)28-23-6-4-3-5-21(23)26/h3-8,15-16H,2,9-14,17H2,1H3,(H,27,31)(H,28,32)
• InChIKey: KPBUVOHCNAGXHK-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?

The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea (CID 645912) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea.

What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?

The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea is CCc1ccc2[nH]c(=O)c(CN(CCN3CCOCC3)C(=O)Nc3ccccc3F)cc2c1.

What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?

The InChIKey is KPBUVOHCNAGXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3/c1-2-18-7-8-22-19(15-18)16-20(24(31)27-22)17-30(10-9-29-11-13-33-14-12-29)25(32)28-23-6-4-3-5-21(23)26/h3-8,15-16H,2,9-14,17H2,1H3,(H,27,31)(H,28,32).

What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 452.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 645912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).