1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea

C22H24FN3O3 — CID 138456888

IUPAC1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccc(F)cc3C)cc2c1
InChIInChI=1S/C22H24FN3O3/c1-13-8-15(3)20-16(9-13)11-17(21(28)25-20)12-26(6-7-27)22(29)24-19-5-4-18(23)10-14(19)2/h4-5,8-11,27H,6-7,12H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyOAURIASGLTZWRR-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.62
Rot. Bonds5

About 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea

1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea (PubChem CID 138456888) has the molecular formula C22H24FN3O3 and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea
PubChem CID138456888
Molecular FormulaC22H24FN3O3
Molecular Weight397.45 g/mol
Exact Mass397.18
IUPAC Name1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea
SMILESCc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccc(F)cc3C)cc2c1
InChIInChI=1S/C22H24FN3O3/c1-13-8-15(3)20-16(9-13)11-17(21(28)25-20)12-26(6-7-27)22(29)24-19-5-4-18(23)10-14(19)2/h4-5,8-11,27H,6-7,12H2,1-3H3,(H,24,29)(H,25,28)
InChIKeyOAURIASGLTZWRR-UHFFFAOYSA-N
XLogP3.62
TPSA85.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea (CID 138456888) is 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea is Cc1cc(C)c2[nH]c(=O)c(CN(CCO)C(=O)Nc3ccc(F)cc3C)cc2c1.
What is the InChIKey of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea?
The InChIKey is OAURIASGLTZWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN3O3/c1-13-8-15(3)20-16(9-13)11-17(21(28)25-20)12-26(6-7-27)22(29)24-19-5-4-18(23)10-14(19)2/h4-5,8-11,27H,6-7,12H2,1-3H3,(H,24,29)(H,25,28).
What are the key properties of 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea?
1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea has a molecular weight of 397.45 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluoro-2-methylphenyl)-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 138456888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).