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

C20H21F3N4O3 — CID 118079075

IUPAC1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)CC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C20H21F3N4O3/c1-12-8-25(19(29)6-20(21,22)23)18-5-14(3-4-17(18)27(12)13(2)28)15-7-24-26(9-15)16-10-30-11-16/h3-5,7,9,12,16H,6,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyBRSYLPLGSPSOBX-LBPRGKRZSA-N
MW422.41 g/mol
LogP3.16
Rot. Bonds3

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

1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 118079075) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 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]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one
PubChem CID118079075
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one
SMILESCC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)CC(F)(F)F)C[C@@H]1C
InChIInChI=1S/C20H21F3N4O3/c1-12-8-25(19(29)6-20(21,22)23)18-5-14(3-4-17(18)27(12)13(2)28)15-7-24-26(9-15)16-10-30-11-16/h3-5,7,9,12,16H,6,8,10-11H2,1-2H3/t12-/m0/s1
InChIKeyBRSYLPLGSPSOBX-LBPRGKRZSA-N
XLogP3.16
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.16
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]-3,3,3-trifluoropropan-1-one 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-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 122
CID 138551366
US11319299, Example 715
CID 138551517
US11319299, Example 714
CID 164608237
US11319299, Example 716
CID 164608238
US11319299, Example 445
CID 164885349
(4R)-4-methyl-6-[1-(oxetan-3-
CID 121277952

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]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one (CID 118079075) is 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one.
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]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one is CC(=O)N1c2ccc(-c3cnn(C4COC4)c3)cc2N(C(=O)CC(F)(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]-3,3,3-trifluoropropan-1-one?
The InChIKey is BRSYLPLGSPSOBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-12-8-25(19(29)6-20(21,22)23)18-5-14(3-4-17(18)27(12)13(2)28)15-7-24-26(9-15)16-10-30-11-16/h3-5,7,9,12,16H,6,8,10-11H2,1-2H3/t12-/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]-3,3,3-trifluoropropan-1-one?
1-[(3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxalin-1-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 422.41 g/mol, XLogP of 3.16, 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]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 118079075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).