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

C28H28FN3O3 — CID 1437190

IUPAC1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C28H28FN3O3/c1-3-35-25-11-12-26-21(17-25)16-22(27(33)31-26)18-32(14-13-20-6-4-5-19(2)15-20)28(34)30-24-9-7-23(29)8-10-24/h4-12,15-17H,3,13-14,18H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyPYIQTOHKMYAMIE-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.65
Rot. Bonds8

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

1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea (PubChem CID 1437190) has the molecular formula C28H28FN3O3 and a molecular weight of 473.55 g/mol. Its IUPAC name is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea
PubChem CID1437190
Molecular FormulaC28H28FN3O3
Molecular Weight473.55 g/mol
Exact Mass473.21
IUPAC Name1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea
SMILESCCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)C(=O)Nc3ccc(F)cc3)cc2c1
InChIInChI=1S/C28H28FN3O3/c1-3-35-25-11-12-26-21(17-25)16-22(27(33)31-26)18-32(14-13-20-6-4-5-19(2)15-20)28(34)30-24-9-7-23(29)8-10-24/h4-12,15-17H,3,13-14,18H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyPYIQTOHKMYAMIE-UHFFFAOYSA-N
XLogP5.65
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

Cilostamide
CID 2753
2-(3-(Benzyloxy)phenyl)-2,3-dihydroquinazolin-4(1H)-one
CID 300572
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
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
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-[2-(3-methylphenyl)ethyl]urea?
The IUPAC name of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea (CID 1437190) is 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea is CCOc1ccc2[nH]c(=O)c(CN(CCc3cccc(C)c3)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-[2-(3-methylphenyl)ethyl]urea?
The InChIKey is PYIQTOHKMYAMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O3/c1-3-35-25-11-12-26-21(17-25)16-22(27(33)31-26)18-32(14-13-20-6-4-5-19(2)15-20)28(34)30-24-9-7-23(29)8-10-24/h4-12,15-17H,3,13-14,18H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea?
1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[2-(3-methylphenyl)ethyl]urea has a molecular weight of 473.55 g/mol, XLogP of 5.65, 8 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-[2-(3-methylphenyl)ethyl]urea is sourced from PubChem (CID 1437190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).