1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

C21H27BrN4O3 — CID 123737254

IUPAC1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2cc(Br)c(-c3cnn(C4CC4)c3)cc2N(C(O)OC(C)C)CC1C
InChIInChI=1S/C21H27BrN4O3/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/h7-9,11-13,16,21,28H,5-6,10H2,1-4H3
InChIKeyZSXGFCJQIKLQLM-UHFFFAOYSA-N
MW463.38 g/mol
LogP3.91
Rot. Bonds5

About 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone

1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 123737254) has the molecular formula C21H27BrN4O3 and a molecular weight of 463.38 g/mol. Its IUPAC name is 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID123737254
Molecular FormulaC21H27BrN4O3
Molecular Weight463.38 g/mol
Exact Mass462.13
IUPAC Name1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2cc(Br)c(-c3cnn(C4CC4)c3)cc2N(C(O)OC(C)C)CC1C
InChIInChI=1S/C21H27BrN4O3/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/h7-9,11-13,16,21,28H,5-6,10H2,1-4H3
InChIKeyZSXGFCJQIKLQLM-UHFFFAOYSA-N
XLogP3.91
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.38
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

propan-2-yl (3S)-4-acetyl-6-bromo-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118080620
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
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-6-(methanesulfonamido)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118078901
(3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079695
1-[4-(cyclopropanecarbonyl)-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079864
(3,3-difluorocyclobutyl) (3S)-4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 118079659
1-[6-(1-cyclopropylpyrazol-4-yl)-2-methyl-5-(2-methylpropoxy)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 123614252
(3S)-4-acetyl-7-(1-cyclobutylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118079584
1-[6-(1-cyclopropylpyrazol-4-yl)-5-(3,3-difluorocyclobutyl)oxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118306073
(4-fluorophenyl) 4-acetyl-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-2,3-dihydroquinoxaline-1-carboxylate
CID 123361081
(3S)-6-cyano-7-(1-cyclopropylpyrazol-4-yl)-3-methyl-4-(3-methylbutanoyl)-2,3-dihydroquinoxaline-1-carboxylic acid
CID 118306631

Frequently Asked Questions

What is the IUPAC name of 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone (CID 123737254) is 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2cc(Br)c(-c3cnn(C4CC4)c3)cc2N(C(O)OC(C)C)CC1C.
What is the InChIKey of 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is ZSXGFCJQIKLQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O3/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/h7-9,11-13,16,21,28H,5-6,10H2,1-4H3.
What are the key properties of 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 463.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-bromo-6-(1-cyclopropylpyrazol-4-yl)-4-[hydroxy(propan-2-yloxy)methyl]-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 123737254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).