propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C22H29FN4O3 — CID 118078865

IUPACpropan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)(C)F)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H29FN4O3/c1-14(2)30-21(29)26-11-15(3)27(16(4)28)19-8-7-17(9-20(19)26)18-10-24-25(12-18)13-22(5,6)23/h7-10,12,14-15H,11,13H2,1-6H3/t15-/m0/s1
InChIKeyYCSLLUDBGYEDKL-HNNXBMFYSA-N
MW416.50 g/mol
LogP4.40
Rot. Bonds4

About propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118078865) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118078865
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Namepropan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2ccc(-c3cnn(CC(C)(C)F)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C22H29FN4O3/c1-14(2)30-21(29)26-11-15(3)27(16(4)28)19-8-7-17(9-20(19)26)18-10-24-25(12-18)13-22(5,6)23/h7-10,12,14-15H,11,13H2,1-6H3/t15-/m0/s1
InChIKeyYCSLLUDBGYEDKL-HNNXBMFYSA-N
XLogP4.40
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682719
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
6-methyl-1-{[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]acetyl}-1,2,3,4-tetrahydroquinoline
CID 50949802
Benzothiazepine analog 10
CID 118079253
(2-fluoro-2-methylpropyl) (3S)-4-acetyl-3-methyl-7-[1-(oxetan-3-yl)pyrazol-4-yl]-2,3-dihydroquinoxaline-1-carboxylate
CID 118079255
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-fluoro-4-pyrazol-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 71656214
1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[(3-phenyl-1-propan-2-ylpyrazol-4-yl)methyl]piperazine-1-carboxylate
CID 89682721
Benzothiazepine analog 12
CID 118080059
cyclopentyl (3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080061
Benzothiazepine analog 11
CID 118080527

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118078865) is propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2ccc(-c3cnn(CC(C)(C)F)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is YCSLLUDBGYEDKL-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-14(2)30-21(29)26-11-15(3)27(16(4)28)19-8-7-17(9-20(19)26)18-10-24-25(12-18)13-22(5,6)23/h7-10,12,14-15H,11,13H2,1-6H3/t15-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-4-acetyl-7-[1-(2-fluoro-2-methylpropyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118078865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).