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

C23H17Cl2FN2O2 — CID 1474219

IUPAC(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
SMILESC[C@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17Cl2FN2O2/c1-14-22(29)27(13-17-18(24)5-4-6-19(17)25)20-7-2-3-8-21(20)28(14)23(30)15-9-11-16(26)12-10-15/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyLFTYTOOUFCVVQJ-AWEZNQCLSA-N
MW443.31 g/mol
LogP5.71
Rot. Bonds3

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

(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one (PubChem CID 1474219) has the molecular formula C23H17Cl2FN2O2 and a molecular weight of 443.31 g/mol. Its IUPAC name is (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
PubChem CID1474219
Molecular FormulaC23H17Cl2FN2O2
Molecular Weight443.31 g/mol
Exact Mass442.07
IUPAC Name(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
SMILESC[C@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17Cl2FN2O2/c1-14-22(29)27(13-17-18(24)5-4-6-19(17)25)20-7-2-3-8-21(20)28(14)23(30)15-9-11-16(26)12-10-15/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyLFTYTOOUFCVVQJ-AWEZNQCLSA-N
XLogP5.71
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.31
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorobenzoyl)-1-[(2,6-dichlorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 4263091
1-[(2,6-dichlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 3750374
(3R)-4-(2,6-difluorobenzoyl)-1-[(4-fluorophenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1474240
(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
CID 1470866
(3R)-4-benzoyl-1-[(4-tert-butylphenyl)methyl]-3-methyl-3H-quinoxalin-2-one
CID 1470805
1-[(3,4-dichlorophenyl)methyl]-4-(2,2-dimethylpropanoyl)-3-methyl-3H-quinoxalin-2-one
CID 3423830
8-chloro-1-(4-fluorobenzoyl)-2-methyl-2,3-dihydroquinolin-4-one
CID 134125548
[(6R)-8-fluoro-6-methyl-6H-phenanthridin-5-yl]-(4-hydroxyphenyl)methanone
CID 11609669
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-3,4-dihydroquinoline-7-carboxylic acid
CID 146525607
[5-chloro-4-(4-fluorophenyl)imino-2-methyl-2,3-dihydroquinolin-1-yl]-(4-fluorophenyl)methanone
CID 134125547
(2S)-5-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 26741923
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 (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The IUPAC name of (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one (CID 1474219) is (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one.
What is the SMILES notation for (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The canonical SMILES for (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one is C[C@H]1C(=O)N(Cc2c(Cl)cccc2Cl)c2ccccc2N1C(=O)c1ccc(F)cc1.
What is the InChIKey of (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The InChIKey is LFTYTOOUFCVVQJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17Cl2FN2O2/c1-14-22(29)27(13-17-18(24)5-4-6-19(17)25)20-7-2-3-8-21(20)28(14)23(30)15-9-11-16(26)12-10-15/h2-12,14H,13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
(3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one has a molecular weight of 443.31 g/mol, XLogP of 5.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2,6-dichlorophenyl)methyl]-4-(4-fluorobenzoyl)-3-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 1474219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).