2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride

C40H44ClFN10O6 — CID 158087256

About 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride

2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride (PubChem CID 158087256) has the molecular formula C40H44ClFN10O6 and a molecular weight of 815.31 g/mol. Its IUPAC name is 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride.

Molecular Properties

• Compound Name: 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride
• PubChem CID: 158087256
• Molecular Formula: C40H44ClFN10O6
• Molecular Weight: 815.31 g/mol
• Exact Mass: 814.31
• IUPAC Name: 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride
• SMILES: COC(=O)[C@H](C)N.COC(=O)[C@H](C)Nc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1F.Cl
• InChI: InChI=1S/C20H21N5O3.C16H13FN4O.C4H9NO2.ClH/c1-10-18(23-11(2)20(27)28-3)25-17-12(5-4-6-15(17)22-10)16-9-13-14(24-16)7-8-21-19(13)26;1-8-15(17)21-14-9(3-2-4-12(14)19-8)13-7-10-11(20-13)5-6-18-16(10)22;1-3(5)4(6)7-2;/h4-6,9,11,24H,7-8H2,1-3H3,(H,21,26)(H,23,25);2-4,7,20H,5-6H2,1H3,(H,18,22);3H,5H2,1-2H3;1H/t11-;;3-;/m0.0./s1
• InChIKey: JPLJASGZOBEIBT-LWTNNMCSSA-N
• XLogP: 4.48
• TPSA: 231.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	815.31
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride?

The IUPAC name of 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride (CID 158087256) is 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride.

What is the SMILES notation for 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride?

The canonical SMILES for 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride is COC(=O)[C@H](C)N.COC(=O)[C@H](C)Nc1nc2c(-c3cc4c([nH]3)CCNC4=O)cccc2nc1C.Cc1nc2cccc(-c3cc4c([nH]3)CCNC4=O)c2nc1F.Cl.

What is the InChIKey of 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride?

The InChIKey is JPLJASGZOBEIBT-LWTNNMCSSA-N. The full InChI is InChI=1S/C20H21N5O3.C16H13FN4O.C4H9NO2.ClH/c1-10-18(23-11(2)20(27)28-3)25-17-12(5-4-6-15(17)22-10)16-9-13-14(24-16)7-8-21-19(13)26;1-8-15(17)21-14-9(3-2-4-12(14)19-8)13-7-10-11(20-13)5-6-18-16(10)22;1-3(5)4(6)7-2;/h4-6,9,11,24H,7-8H2,1-3H3,(H,21,26)(H,23,25);2-4,7,20H,5-6H2,1H3,(H,18,22);3H,5H2,1-2H3;1H/t11-;;3-;/m0.0./s1.

What are the key properties of 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride?

2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride has a molecular weight of 815.31 g/mol, XLogP of 4.48, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-fluoro-2-methylquinoxalin-5-yl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;methyl (2S)-2-aminopropanoate;methyl (2S)-2-[[3-methyl-8-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)quinoxalin-2-yl]amino]propanoate;hydrochloride is sourced from PubChem (CID 158087256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).