1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

C24H26FN3O3 — CID 1462812

IUPAC1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3F)cc12
InChIInChI=1S/C24H26FN3O3/c1-15-9-10-16(2)22-19(15)12-17(23(29)27-22)13-28(14-18-6-5-11-31-18)24(30)26-21-8-4-3-7-20(21)25/h3-4,7-10,12,18H,5-6,11,13-14H2,1-2H3,(H,26,30)(H,27,29)/t18-/m0/s1
InChIKeyGLNGJASQADTOCS-SFHVURJKSA-N
MW423.49 g/mol
LogP4.50
Rot. Bonds5

About 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (PubChem CID 1462812) has the molecular formula C24H26FN3O3 and a molecular weight of 423.49 g/mol. Its IUPAC name is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.

Molecular Properties

Compound Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
PubChem CID1462812
Molecular FormulaC24H26FN3O3
Molecular Weight423.49 g/mol
Exact Mass423.20
IUPAC Name1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3F)cc12
InChIInChI=1S/C24H26FN3O3/c1-15-9-10-16(2)22-19(15)12-17(23(29)27-22)13-28(14-18-6-5-11-31-18)24(30)26-21-8-4-3-7-20(21)25/h3-4,7-10,12,18H,5-6,11,13-14H2,1-2H3,(H,26,30)(H,27,29)/t18-/m0/s1
InChIKeyGLNGJASQADTOCS-SFHVURJKSA-N
XLogP4.50
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea with MolForge

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Related Compounds

1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462808
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)-3-phenylurea
CID 3172385
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1462806
3-(4-chlorophenyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462803
3-cyclohexyl-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 1138187
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-3-phenylthiourea
CID 1136768
1-(1,3-benzodioxol-5-ylmethyl)-1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)urea
CID 1462862
1-benzyl-3-(2-fluorophenyl)-1-(oxolan-2-ylmethyl)urea
CID 47070305
3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462485
3-(4-chlorophenyl)-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(oxolan-2-ylmethyl)urea
CID 3194371
1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(4-fluorophenyl)-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 1462490
N-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-2-fluoro-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 1453773

Frequently Asked Questions

What is the IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The IUPAC name of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea (CID 1462812) is 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea.
What is the SMILES notation for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The canonical SMILES for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is Cc1ccc(C)c2[nH]c(=O)c(CN(C[C@@H]3CCCO3)C(=O)Nc3ccccc3F)cc12.
What is the InChIKey of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
The InChIKey is GLNGJASQADTOCS-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26FN3O3/c1-15-9-10-16(2)22-19(15)12-17(23(29)27-22)13-28(14-18-6-5-11-31-18)24(30)26-21-8-4-3-7-20(21)25/h3-4,7-10,12,18H,5-6,11,13-14H2,1-2H3,(H,26,30)(H,27,29)/t18-/m0/s1.
What are the key properties of 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea?
1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea has a molecular weight of 423.49 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-fluorophenyl)-1-[[(2S)-oxolan-2-yl]methyl]urea is sourced from PubChem (CID 1462812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).