propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

C21H25BrN4O3 — CID 118080620

IUPACpropan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2cc(Br)c(-c3cnn(C4CC4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H25BrN4O3/c1-12(2)29-21(28)24-10-13(3)26(14(4)27)20-8-18(22)17(7-19(20)24)15-9-23-25(11-15)16-5-6-16/h7-9,11-13,16H,5-6,10H2,1-4H3/t13-/m0/s1
InChIKeyZALKQEOFKOXFBI-ZDUSSCGKSA-N
MW461.36 g/mol
LogP4.75
Rot. Bonds3

About propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate

propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (PubChem CID 118080620) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
PubChem CID118080620
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Namepropan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
SMILESCC(=O)N1c2cc(Br)c(-c3cnn(C4CC4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C
InChIInChI=1S/C21H25BrN4O3/c1-12(2)29-21(28)24-10-13(3)26(14(4)27)20-8-18(22)17(7-19(20)24)15-9-23-25(11-15)16-5-6-16/h7-9,11-13,16H,5-6,10H2,1-4H3/t13-/m0/s1
InChIKeyZALKQEOFKOXFBI-ZDUSSCGKSA-N
XLogP4.75
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl (3S)-4-acetyl-6-amino-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080513
propan-2-yl (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-6-(methylcarbamoylamino)-2,3-dihydroquinoxaline-1-carboxylate
CID 118080517
1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123737254
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078901
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
propan-2-yl 4-acetyl-7-(5-aminopyrazin-2-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123738870
propan-2-yl (3S)-4-acetyl-6-amino-3-methyl-7-(4-methylsulfonylphenyl)-2,3-dihydroquinoxaline-1-carboxylate
CID 118079199
propan-2-yl (3S)-4-acetyl-7-[1-(2-methoxyethyl)pyrazol-4-yl]-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079629

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The IUPAC name of propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate (CID 118080620) is propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The canonical SMILES for propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is CC(=O)N1c2cc(Br)c(-c3cnn(C4CC4)c3)cc2N(C(=O)OC(C)C)C[C@@H]1C.
What is the InChIKey of propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
The InChIKey is ZALKQEOFKOXFBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-12(2)29-21(28)24-10-13(3)26(14(4)27)20-8-18(22)17(7-19(20)24)15-9-23-25(11-15)16-5-6-16/h7-9,11-13,16H,5-6,10H2,1-4H3/t13-/m0/s1.
What are the key properties of propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate?
propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate has a molecular weight of 461.36 g/mol, XLogP of 4.75, 3 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-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate is sourced from PubChem (CID 118080620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).