1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone

C21H18N6O3 — CID 118079902

IUPAC1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc4nncn4n3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C21H18N6O3/c1-13-11-25(21(29)19-4-3-9-30-19)18-10-15(5-7-17(18)27(13)14(2)28)16-6-8-20-23-22-12-26(20)24-16/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyQUZQHYGNGWDZAR-ZDUSSCGKSA-N
MW402.41 g/mol
LogP2.79
Rot. Bonds2

About 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone

1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone (PubChem CID 118079902) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
PubChem CID118079902
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC Name1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3ccc4nncn4n3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIInChI=1S/C21H18N6O3/c1-13-11-25(21(29)19-4-3-9-30-19)18-10-15(5-7-17(18)27(13)14(2)28)16-6-8-20-23-22-12-26(20)24-16/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1
InChIKeyQUZQHYGNGWDZAR-ZDUSSCGKSA-N
XLogP2.79
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone with MolForge

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Related Compounds

1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-phenyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079690
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(2-methyltriazol-4-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079754
1-[6-(5-aminopyrazin-2-yl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146341058
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[4-(1,3,4-oxadiazol-2-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079116
1-[(2S)-6-(4-fluorophenyl)-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118080057
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1,3-oxazol-2-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118078994
1-[6-benzoyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 146340626
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-(1-methylbenzimidazol-5-yl)-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079623
1-[(2S)-6-[3-(dimethylamino)phenyl]-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079242
5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one
CID 118079335
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 118079424
1-[4-(furan-2-carbonyl)-2-methyl-6-[4-(4-methylpiperazin-1-yl)phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 123620645

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone (CID 118079902) is 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone is CC(=O)N1c2ccc(-c3ccc4nncn4n3)cc2N(C(=O)c2ccco2)C[C@@H]1C.
What is the InChIKey of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
The InChIKey is QUZQHYGNGWDZAR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-13-11-25(21(29)19-4-3-9-30-19)18-10-15(5-7-17(18)27(13)14(2)28)16-6-8-20-23-22-12-26(20)24-16/h3-10,12-13H,11H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone?
1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone has a molecular weight of 402.41 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(furan-2-carbonyl)-2-methyl-6-([1,2,4]triazolo[4,3-b]pyridazin-6-yl)-2,3-dihydroquinoxalin-1-yl]ethanone is sourced from PubChem (CID 118079902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).