N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide

C22H22ClFN2O2 — CID 3216910

IUPACN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cc2c(C)cc(C)cc2nc1Cl)C(=O)c1ccccc1F
InChIInChI=1S/C22H22ClFN2O2/c1-14-10-15(2)18-12-16(21(23)25-20(18)11-14)13-26(8-9-28-3)22(27)17-6-4-5-7-19(17)24/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyUEEDKQQKLDBPDK-UHFFFAOYSA-N
MW400.88 g/mol
LogP4.93
Rot. Bonds6

About N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide

N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide (PubChem CID 3216910) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
PubChem CID3216910
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC NameN-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
SMILESCOCCN(Cc1cc2c(C)cc(C)cc2nc1Cl)C(=O)c1ccccc1F
InChIInChI=1S/C22H22ClFN2O2/c1-14-10-15(2)18-12-16(21(23)25-20(18)11-14)13-26(8-9-28-3)22(27)17-6-4-5-7-19(17)24/h4-7,10-12H,8-9,13H2,1-3H3
InChIKeyUEEDKQQKLDBPDK-UHFFFAOYSA-N
XLogP4.93
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.88
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The IUPAC name of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide (CID 3216910) is N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The canonical SMILES for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide is COCCN(Cc1cc2c(C)cc(C)cc2nc1Cl)C(=O)c1ccccc1F.
What is the InChIKey of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
The InChIKey is UEEDKQQKLDBPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-14-10-15(2)18-12-16(21(23)25-20(18)11-14)13-26(8-9-28-3)22(27)17-6-4-5-7-19(17)24/h4-7,10-12H,8-9,13H2,1-3H3.
What are the key properties of N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide?
N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide has a molecular weight of 400.88 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5,7-dimethylquinolin-3-yl)methyl]-2-fluoro-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 3216910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).