5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one

C25H24N4O4 — CID 118079335

About 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one

5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 118079335) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one
• PubChem CID: 118079335
• Molecular Formula: C25H24N4O4
• Molecular Weight: 444.49 g/mol
• Exact Mass: 444.18
• IUPAC Name: 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one
• SMILES: CC(=O)N1c2ccc(-c3ccc4c(c3)n(C)c(=O)n4C)cc2N(C(=O)c2ccco2)C[C@@H]1C
• InChI: InChI=1S/C25H24N4O4/c1-15-14-28(24(31)23-6-5-11-33-23)22-13-18(8-10-20(22)29(15)16(2)30)17-7-9-19-21(12-17)27(4)25(32)26(19)3/h5-13,15H,14H2,1-4H3/t15-/m0/s1
• InChIKey: ZVSPKASMPLERBS-HNNXBMFYSA-N
• XLogP: 3.54
• TPSA: 80.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.49
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one?

The IUPAC name of 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one (CID 118079335) is 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one.

What is the SMILES notation for 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one?

The canonical SMILES for 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one is CC(=O)N1c2ccc(-c3ccc4c(c3)n(C)c(=O)n4C)cc2N(C(=O)c2ccco2)C[C@@H]1C.

What is the InChIKey of 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one?

The InChIKey is ZVSPKASMPLERBS-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-15-14-28(24(31)23-6-5-11-33-23)22-13-18(8-10-20(22)29(15)16(2)30)17-7-9-19-21(12-17)27(4)25(32)26(19)3/h5-13,15H,14H2,1-4H3/t15-/m0/s1.

What are the key properties of 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one?

5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 444.49 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S)-1-acetyl-4-(furan-2-carbonyl)-2-methyl-2,3-dihydroquinoxalin-6-yl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 118079335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).