1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea

C27H25ClFN3O — CID 3216920

IUPAC1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2nc(Cl)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3C)cc2c1
InChIInChI=1S/C27H25ClFN3O/c1-17-12-19(3)25-21(13-17)14-22(26(28)31-25)16-32(15-20-8-10-23(29)11-9-20)27(33)30-24-7-5-4-6-18(24)2/h4-14H,15-16H2,1-3H3,(H,30,33)
InChIKeyZORQZSKYIOHGPH-UHFFFAOYSA-N
MW461.97 g/mol
LogP7.19
Rot. Bonds5

About 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea

1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea (PubChem CID 3216920) has the molecular formula C27H25ClFN3O and a molecular weight of 461.97 g/mol. Its IUPAC name is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea.

Molecular Properties

Compound Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea
PubChem CID3216920
Molecular FormulaC27H25ClFN3O
Molecular Weight461.97 g/mol
Exact Mass461.17
IUPAC Name1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea
SMILESCc1cc(C)c2nc(Cl)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3C)cc2c1
InChIInChI=1S/C27H25ClFN3O/c1-17-12-19(3)25-21(13-17)14-22(26(28)31-25)16-32(15-20-8-10-23(29)11-9-20)27(33)30-24-7-5-4-6-18(24)2/h4-14H,15-16H2,1-3H3,(H,30,33)
InChIKeyZORQZSKYIOHGPH-UHFFFAOYSA-N
XLogP7.19
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.97
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea with MolForge

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Related Compounds

1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclopropyl-3-(2-methylphenyl)urea
CID 1467828
1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-cyclohexyl-3-(2-methylphenyl)urea
CID 3215116
1-benzyl-1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-3,3-dimethylurea
CID 23913689
1-[(2-chloro-7,8-dimethylquinolin-3-yl)methyl]-3-(2-methylphenyl)-1-(pyridin-3-ylmethyl)urea
CID 3216893
N-benzyl-N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]cyclopropanecarboxamide
CID 3215107
[4-[[(4-fluorophenyl)methyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111211
1-[(4-fluorophenyl)methyl]-3-(2-methoxyphenyl)-1-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1449331
2-(2-chloro-6,8-dimethylquinolin-3-yl)acetic acid
CID 84633593
1-benzyl-3-(2-chlorophenyl)-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1462521
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-cyclohexylbenzamide
CID 3215123
N-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-N-(pyridin-3-ylmethyl)pyrazine-2-carboxamide
CID 1383900
3-(2-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-1-[(8-methyl-2-oxo-1H-quinolin-3-yl)methyl]urea
CID 1467501

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea?
The IUPAC name of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea (CID 3216920) is 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea.
What is the SMILES notation for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea?
The canonical SMILES for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea is Cc1cc(C)c2nc(Cl)c(CN(Cc3ccc(F)cc3)C(=O)Nc3ccccc3C)cc2c1.
What is the InChIKey of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea?
The InChIKey is ZORQZSKYIOHGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClFN3O/c1-17-12-19(3)25-21(13-17)14-22(26(28)31-25)16-32(15-20-8-10-23(29)11-9-20)27(33)30-24-7-5-4-6-18(24)2/h4-14H,15-16H2,1-3H3,(H,30,33).
What are the key properties of 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea?
1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea has a molecular weight of 461.97 g/mol, XLogP of 7.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6,8-dimethylquinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-(2-methylphenyl)urea is sourced from PubChem (CID 3216920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).