1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone

C19H20F2N4O3 — CID 118079240

IUPAC1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)C(F)F)C[C@@H]1C
InChIInChI=1S/C19H20F2N4O3/c1-11-7-23(19(27)18(20)21)17-5-13(3-4-16(17)25(11)12(2)26)14-6-22-24(8-14)15-9-28-10-15/h3-6,8,11,15,18H,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCJHCGEBXMWJNRK-NSHDSACASA-N
MW390.39 g/mol
LogP2.47
Rot. Bonds3

About 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone

1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone (PubChem CID 118079240) has the molecular formula C19H20F2N4O3 and a molecular weight of 390.39 g/mol. Its IUPAC name is 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone
PubChem CID118079240
Molecular FormulaC19H20F2N4O3
Molecular Weight390.39 g/mol
Exact Mass390.15
IUPAC Name1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)C(F)F)C[C@@H]1C
InChIInChI=1S/C19H20F2N4O3/c1-11-7-23(19(27)18(20)21)17-5-13(3-4-16(17)25(11)12(2)26)14-6-22-24(8-14)15-9-28-10-15/h3-6,8,11,15,18H,7,9-10H2,1-2H3/t11-/m0/s1
InChIKeyCJHCGEBXMWJNRK-NSHDSACASA-N
XLogP2.47
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078883
1-[(2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-4-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079235
1-[(2S)-4-(cyclopropanecarbonyl)-2-methyl-6-(1-propan-2-ylpyrazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079652
N-[2-(4-methylpiperazin-1-yl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 127047791
2-(1-methylpyrazol-3-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 73335233
2-(1-methylpyrazol-4-yl)-9-morpholin-4-yl-7,8-dihydro-4H-[1,4]diazepino[7,1-a]isoquinolin-5-one
CID 89980456
US11319299, Example 717
CID 137377608
US11319299, Example 715
CID 138551517
US11319299, Example 714
CID 164608237
US11319299, Example 716
CID 164608238
US11319299, Example 445
CID 164885349
Benzothiazepine analog 10
CID 118079253

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone (CID 118079240) is 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone is CC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)C(F)F)C[C@@H]1C.
What is the InChIKey of 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone?
The InChIKey is CJHCGEBXMWJNRK-NSHDSACASA-N. The full InChI is InChI=1S/C19H20F2N4O3/c1-11-7-23(19(27)18(20)21)17-5-13(3-4-16(17)25(11)12(2)26)14-6-22-24(8-14)15-9-28-10-15/h3-6,8,11,15,18H,7,9-10H2,1-2H3/t11-/m0/s1.
What are the key properties of 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone?
1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone has a molecular weight of 390.39 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-2,2-difluoroethanone is sourced from PubChem (CID 118079240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).