(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one

C23H17ClF2N2O2 — CID 1470866

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H17ClF2N2O2/c1-14-22(29)27(13-15-6-8-16(24)9-7-15)20-4-2-3-5-21(20)28(14)23(30)18-11-10-17(25)12-19(18)26/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyURPRSPZNDUMYPR-AWEZNQCLSA-N
MW426.85 g/mol
LogP5.20
Rot. Bonds3

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

(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one (PubChem CID 1470866) has the molecular formula C23H17ClF2N2O2 and a molecular weight of 426.85 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
PubChem CID1470866
Molecular FormulaC23H17ClF2N2O2
Molecular Weight426.85 g/mol
Exact Mass426.09
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one
SMILESC[C@H]1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc2N1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C23H17ClF2N2O2/c1-14-22(29)27(13-15-6-8-16(24)9-7-15)20-4-2-3-5-21(20)28(14)23(30)18-11-10-17(25)12-19(18)26/h2-12,14H,13H2,1H3/t14-/m0/s1
InChIKeyURPRSPZNDUMYPR-AWEZNQCLSA-N
XLogP5.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.85
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[(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-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
[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
2-[(4-chlorophenyl)methoxy]-1-(2,4-difluorophenyl)propan-1-one
CID 65125998
(3aS,10aR)-10-(2-bromoacetyl)-5-[(4-fluorophenyl)methyl]-2,3,3a,10a-tetrahydro-1H-cyclopenta[b][1,5]benzodiazepin-4-one
CID 70111899
2-ethyl-4-[(4-fluorophenyl)methyl]-1,4-benzoxazin-3-one
CID 4278808
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one (CID 1470866) is (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one is C[C@H]1C(=O)N(Cc2ccc(Cl)cc2)c2ccccc2N1C(=O)c1ccc(F)cc1F.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
The InChIKey is URPRSPZNDUMYPR-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H17ClF2N2O2/c1-14-22(29)27(13-15-6-8-16(24)9-7-15)20-4-2-3-5-21(20)28(14)23(30)18-11-10-17(25)12-19(18)26/h2-12,14H,13H2,1H3/t14-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one?
(3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one has a molecular weight of 426.85 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-4-(2,4-difluorobenzoyl)-3-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 1470866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).