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

C26H31FN4O3 — CID 652189

IUPAC1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C26H31FN4O3/c1-2-19-4-9-24-20(16-19)17-21(25(32)29-24)18-31(11-3-10-30-12-14-34-15-13-30)26(33)28-23-7-5-22(27)6-8-23/h4-9,16-17H,2-3,10-15,18H2,1H3,(H,28,33)(H,29,32)
InChIKeyWDRUEBKEVAZKMC-UHFFFAOYSA-N
MW466.56 g/mol
LogP3.99
Rot. Bonds8

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

1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea (PubChem CID 652189) has the molecular formula C26H31FN4O3 and a molecular weight of 466.56 g/mol. Its IUPAC name is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea
PubChem CID652189
Molecular FormulaC26H31FN4O3
Molecular Weight466.56 g/mol
Exact Mass466.24
IUPAC Name1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea
SMILESCCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C26H31FN4O3/c1-2-19-4-9-24-20(16-19)17-21(25(32)29-24)18-31(11-3-10-30-12-14-34-15-13-30)26(33)28-23-7-5-22(27)6-8-23/h4-9,16-17H,2-3,10-15,18H2,1H3,(H,28,33)(H,29,32)
InChIKeyWDRUEBKEVAZKMC-UHFFFAOYSA-N
XLogP3.99
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
The IUPAC name of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea (CID 652189) is 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea.
What is the SMILES notation for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
The canonical SMILES for 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea is CCc1ccc2[nH]c(=O)c(CN(CCCN3CCOCC3)C(=O)Nc3ccc(F)cc3)cc2c1.
What is the InChIKey of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
The InChIKey is WDRUEBKEVAZKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN4O3/c1-2-19-4-9-24-20(16-19)17-21(25(32)29-24)18-31(11-3-10-30-12-14-34-15-13-30)26(33)28-23-7-5-22(27)6-8-23/h4-9,16-17H,2-3,10-15,18H2,1H3,(H,28,33)(H,29,32).
What are the key properties of 1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea?
1-[(6-ethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea has a molecular weight of 466.56 g/mol, XLogP of 3.99, 8 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-(4-fluorophenyl)-1-(3-morpholin-4-ylpropyl)urea is sourced from PubChem (CID 652189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).