1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea

C27H26FN3O3 — CID 1430944

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C27H26FN3O3/c1-3-34-24-12-13-25-20(15-24)14-21(26(32)30-25)17-31(16-19-6-4-18(2)5-7-19)27(33)29-23-10-8-22(28)9-11-23/h4-15H,3,16-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeySYLDPUAGRLIVIU-UHFFFAOYSA-N
MW459.52 g/mol
LogP5.61
Rot. Bonds7

About 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea (PubChem CID 1430944) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea
PubChem CID1430944
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C27H26FN3O3/c1-3-34-24-12-13-25-20(15-24)14-21(26(32)30-25)17-31(16-19-6-4-18(2)5-7-19)27(33)29-23-10-8-22(28)9-11-23/h4-15H,3,16-17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeySYLDPUAGRLIVIU-UHFFFAOYSA-N
XLogP5.61
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea with MolForge

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Related Compounds

Cilostamide
CID 2753
2-(3-(Benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 300572
N-(4-methoxyphenyl)-N-[(2-oxo-1H-quinolin-4-yl)methyl]propanamide
CID 862743
3-[(2,4-dimethylanilino)methyl]-6-methoxy-1H-quinolin-2-one
CID 941920
3-(P-Anisyl)-1,1-dibenzylurea
CID 3717527
1-[2-(4-Fluoro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10915843
N-(2-Hydroxy-6-methoxy-quinolin-3-ylmethyl)-N-p-tolyl-propionamide
CID 1091906
N-cyclohexyl-N-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]acetamide
CID 663963
6-methoxy-3-[(4-methoxyanilino)methyl]-1H-quinolin-2-one
CID 664029
3-[(cyclohexylamino)methyl]-6-methoxy-1H-quinolin-2-one
CID 664711
6-Methoxy-3-phenylaminomethyl-quinolin-2-ol
CID 942126
6-methoxy-3-[(3-methylanilino)methyl]-1H-quinolin-2-one
CID 943158

Frequently Asked Questions

What is the IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea (CID 1430944) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea is CCOc1ccc2[nH]c(=O)c(CN(Cc3ccc(C)cc3)C(=O)Nc3ccc(F)cc3)cc2c1.
What is the InChIKey of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea?
The InChIKey is SYLDPUAGRLIVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-3-34-24-12-13-25-20(15-24)14-21(26(32)30-25)17-31(16-19-6-4-18(2)5-7-19)27(33)29-23-10-8-22(28)9-11-23/h4-15H,3,16-17H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea has a molecular weight of 459.52 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]urea is sourced from PubChem (CID 1430944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).