1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone

C28H25N3O3 — CID 118078945

IUPAC1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone
SMILESCC(=O)N1c2ccc(-c3ccc4ncccc4c3)cc2N(C(=O)COc2ccccc2)C[C@@H]1C
InChIInChI=1S/C28H25N3O3/c1-19-17-30(28(33)18-34-24-8-4-3-5-9-24)27-16-22(11-13-26(27)31(19)20(2)32)21-10-12-25-23(15-21)7-6-14-29-25/h3-16,19H,17-18H2,1-2H3/t19-/m0/s1
InChIKeyJAAWFGBWDXFOKZ-IBGZPJMESA-N
MW451.53 g/mol
LogP5.07
Rot. Bonds4

About 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone

1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone (PubChem CID 118078945) has the molecular formula C28H25N3O3 and a molecular weight of 451.53 g/mol. Its IUPAC name is 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone
PubChem CID118078945
Molecular FormulaC28H25N3O3
Molecular Weight451.53 g/mol
Exact Mass451.19
IUPAC Name1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone
SMILESCC(=O)N1c2ccc(-c3ccc4ncccc4c3)cc2N(C(=O)COc2ccccc2)C[C@@H]1C
InChIInChI=1S/C28H25N3O3/c1-19-17-30(28(33)18-34-24-8-4-3-5-9-24)27-16-22(11-13-26(27)31(19)20(2)32)21-10-12-25-23(15-21)7-6-14-29-25/h3-16,19H,17-18H2,1-2H3/t19-/m0/s1
InChIKeyJAAWFGBWDXFOKZ-IBGZPJMESA-N
XLogP5.07
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone (CID 118078945) is 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone is CC(=O)N1c2ccc(-c3ccc4ncccc4c3)cc2N(C(=O)COc2ccccc2)C[C@@H]1C.
What is the InChIKey of 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone?
The InChIKey is JAAWFGBWDXFOKZ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H25N3O3/c1-19-17-30(28(33)18-34-24-8-4-3-5-9-24)27-16-22(11-13-26(27)31(19)20(2)32)21-10-12-25-23(15-21)7-6-14-29-25/h3-16,19H,17-18H2,1-2H3/t19-/m0/s1.
What are the key properties of 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone?
1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone has a molecular weight of 451.53 g/mol, XLogP of 5.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-acetyl-3-methyl-7-quinolin-6-yl-2,3-dihydroquinoxalin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 118078945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).