3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide

C26H23ClFN3O2 — CID 122176425

IUPAC3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCc1nc2ccccc2n(Cc2c(F)cccc2Cl)c1=O)NCCc1ccccc1
InChIInChI=1S/C26H23ClFN3O2/c27-20-9-6-10-21(28)19(20)17-31-24-12-5-4-11-22(24)30-23(26(31)33)13-14-25(32)29-16-15-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,29,32)
InChIKeyCUOGLWJRMVIDFR-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.53
Rot. Bonds8

About 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide

3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide (PubChem CID 122176425) has the molecular formula C26H23ClFN3O2 and a molecular weight of 463.94 g/mol. Its IUPAC name is 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide
PubChem CID122176425
Molecular FormulaC26H23ClFN3O2
Molecular Weight463.94 g/mol
Exact Mass463.15
IUPAC Name3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide
SMILESO=C(CCc1nc2ccccc2n(Cc2c(F)cccc2Cl)c1=O)NCCc1ccccc1
InChIInChI=1S/C26H23ClFN3O2/c27-20-9-6-10-21(28)19(20)17-31-24-12-5-4-11-22(24)30-23(26(31)33)13-14-25(32)29-16-15-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,29,32)
InChIKeyCUOGLWJRMVIDFR-UHFFFAOYSA-N
XLogP4.53
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]propyl]-3-phenylpropanamide
CID 16986020
N-[5-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]pentyl]-2-phenylacetamide
CID 16993346
2-chloro-N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 16976055
N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]furan-2-carboxamide
CID 3164527
N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 16979580
N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]propanamide
CID 4095118
N-methyl-3-[3-oxo-4-[2-oxo-2-(3-phenylpropylamino)ethyl]quinoxalin-2-yl]propanamide
CID 53129358
N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
CID 16976532
N-[2-[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]-2-(2,5-dimethylphenoxy)acetamide
CID 16978626
N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 50833138
3-phenyl-N-[2-[1-(2-phenylethyl)benzimidazol-2-yl]ethyl]propanamide
CID 16978263
N-[[1-[(2-chloro-6-fluorophenyl)methyl]benzimidazol-2-yl]methyl]-2-fluorobenzamide
CID 17007754

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide (CID 122176425) is 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide is O=C(CCc1nc2ccccc2n(Cc2c(F)cccc2Cl)c1=O)NCCc1ccccc1.
What is the InChIKey of 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide?
The InChIKey is CUOGLWJRMVIDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClFN3O2/c27-20-9-6-10-21(28)19(20)17-31-24-12-5-4-11-22(24)30-23(26(31)33)13-14-25(32)29-16-15-18-7-2-1-3-8-18/h1-12H,13-17H2,(H,29,32).
What are the key properties of 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide?
3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide has a molecular weight of 463.94 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-chloro-6-fluorophenyl)methyl]-3-oxoquinoxalin-2-yl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 122176425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).