1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C41H41F2N14O8+ — CID 123796899

About 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 123796899) has the molecular formula C41H41F2N14O8+ and a molecular weight of 895.86 g/mol. Its IUPAC name is 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

Molecular Properties

• Compound Name: 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 123796899
• Molecular Formula: C41H41F2N14O8+
• Molecular Weight: 895.86 g/mol
• Exact Mass: 895.32
• IUPAC Name: 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: O=C(C(=O)N1CCN(C(=O)C2CCOC([n+]3ccn(-c4ncc(F)c5c(C(=O)C(=O)N6CCN(C(=O)C7CCOC7)CC6)c[nH]c45)n3)C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12
• InChI: InChI=1S/C41H40F2N14O8/c42-27-20-46-36(56-4-3-48-49-56)32-30(27)25(18-44-32)34(58)40(62)53-9-5-51(6-10-53)38(60)23-2-16-65-29(17-23)55-13-14-57(50-55)37-33-31(28(43)21-47-37)26(19-45-33)35(59)41(63)54-11-7-52(8-12-54)39(61)24-1-15-64-22-24/h3-4,13-14,18-21,23-24,29H,1-2,5-12,15-17,22H2,(H-,44,45,46,47,50,58,59)/p+1
• InChIKey: ZYSCUEXTYPCGKN-UHFFFAOYSA-O
• XLogP: 0.14
• TPSA: 243.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.86
LogP ≤ 5	0.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The IUPAC name of 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 123796899) is 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione.

What is the SMILES notation for 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The canonical SMILES for 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is O=C(C(=O)N1CCN(C(=O)C2CCOC([n+]3ccn(-c4ncc(F)c5c(C(=O)C(=O)N6CCN(C(=O)C7CCOC7)CC6)c[nH]c45)n3)C2)CC1)c1c[nH]c2c(-n3ccnn3)ncc(F)c12.

What is the InChIKey of 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is ZYSCUEXTYPCGKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H40F2N14O8/c42-27-20-46-36(56-4-3-48-49-56)32-30(27)25(18-44-32)34(58)40(62)53-9-5-51(6-10-53)38(60)23-2-16-65-29(17-23)55-13-14-57(50-55)37-33-31(28(43)21-47-37)26(19-45-33)35(59)41(63)54-11-7-52(8-12-54)39(61)24-1-15-64-22-24/h3-4,13-14,18-21,23-24,29H,1-2,5-12,15-17,22H2,(H-,44,45,46,47,50,58,59)/p+1.

What are the key properties of 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione has a molecular weight of 895.86 g/mol, XLogP of 0.14, 9 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[3-[4-fluoro-3-[2-oxo-2-[4-(oxolane-3-carbonyl)piperazin-1-yl]acetyl]-1H-pyrrolo[2,3-c]pyridin-7-yl]triazol-1-ium-1-yl]oxane-4-carbonyl]piperazin-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is sourced from PubChem (CID 123796899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).