1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one

C23H16Cl2F2N2O2 — CID 3750374

IUPAC1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
SMILESCC1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H16Cl2F2N2O2/c1-13-22(30)28(12-16-17(24)5-4-6-18(16)25)20-7-2-3-8-21(20)29(13)23(31)15-10-9-14(26)11-19(15)27/h2-11,13H,12H2,1H3
InChIKeyFAEOCPRYEVKGSI-UHFFFAOYSA-N
MW461.30 g/mol
LogP5.85
Rot. Bonds3

About 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one

1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one (PubChem CID 3750374) has the molecular formula C23H16Cl2F2N2O2 and a molecular weight of 461.30 g/mol. Its IUPAC name is 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
PubChem CID3750374
Molecular FormulaC23H16Cl2F2N2O2
Molecular Weight461.30 g/mol
Exact Mass460.06
IUPAC Name1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
SMILESCC1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H16Cl2F2N2O2/c1-13-22(30)28(12-16-17(24)5-4-6-18(16)25)20-7-2-3-8-21(20)29(13)23(31)15-10-9-14(26)11-19(15)27/h2-11,13H,12H2,1H3
InChIKeyFAEOCPRYEVKGSI-UHFFFAOYSA-N
XLogP5.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one with MolForge

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Related Compounds

(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 1470866
(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 1474219
4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 4263091
(3R)-4-(2,6-difluorobenzoyl)-1-[(4-fluorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1474240
[4-(2,4-difluorobenzoyl)-3-methyl-2,3-dihydroquinoxalin-1-yl]-(2,4-difluorophenyl)methanone
CID 166219525
(4R)-5-(2,4-difluorobenzoyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 6931585
1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one
CID 3423830
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1470805
1-(2-chlorobenzoyl)-6-fluoro-2-methyl-2,3-dihydroquinolin-4-one
CID 134094154
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinoline-7-carboxylic acid
CID 146525607
4-[(2-chloro-6-fluorophenyl)methyl]-2-(2,5-difluorophenyl)-1,2,4-benzothiadiazin-3-one
CID 118046246
5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 20896316

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The IUPAC name of 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one (CID 3750374) is 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one.
What is the SMILES notation for 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The canonical SMILES for 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one is CC1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1F.
What is the InChIKey of 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The InChIKey is FAEOCPRYEVKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2F2N2O2/c1-13-22(30)28(12-16-17(24)5-4-6-18(16)25)20-7-2-3-8-21(20)29(13)23(31)15-10-9-14(26)11-19(15)27/h2-11,13H,12H2,1H3.
What are the key properties of 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one has a molecular weight of 461.30 g/mol, XLogP of 5.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 3750374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).