1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C53H46FN19O5S+2 — CID 137023176

About 1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 137023176) has the molecular formula C53H46FN19O5S+2 and a molecular weight of 1080.14 g/mol. Its IUPAC name is 1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-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-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 137023176
• Molecular Formula: C53H46FN19O5S+2
• Molecular Weight: 1080.14 g/mol
• Exact Mass: 1079.36
• IUPAC Name: 1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: COc1c[n+](-n2nc(N3CCCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)[n+](-c3ccccc3)n2)c(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ccccc4-c4nc5ccccc5s4)CC3)c12
• InChI: InChI=1S/C53H44FN19O5S/c1-32-58-31-70(61-32)50-45-43(36(28-56-45)47(75)52(77)67-23-21-65(22-24-67)39-15-8-6-13-34(39)49-60-38-14-7-9-16-41(38)79-49)40(78-2)30-71(50)73-62-53(72(64-73)33-11-4-3-5-12-33)68-19-10-18-66(25-26-68)51(76)46(74)35-27-55-44-42(35)37(54)29-57-48(44)69-20-17-59-63-69/h3-9,11-17,20,27-31H,10,18-19,21-26H2,1-2H3/p+2
• InChIKey: JRMLSDOLHJQSES-UHFFFAOYSA-P
• XLogP: 3.86
• TPSA: 247.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1080.14
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

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-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-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-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 137023176) is 1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-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-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-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-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is COc1c[n+](-n2nc(N3CCCN(C(=O)C(=O)c4c[nH]c5c(-n6ccnn6)ncc(F)c45)CC3)[n+](-c3ccccc3)n2)c(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(c4ccccc4-c4nc5ccccc5s4)CC3)c12.

What is the InChIKey of 1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is JRMLSDOLHJQSES-UHFFFAOYSA-P. The full InChI is InChI=1S/C53H44FN19O5S/c1-32-58-31-70(61-32)50-45-43(36(28-56-45)47(75)52(77)67-23-21-65(22-24-67)39-15-8-6-13-34(39)49-60-38-14-7-9-16-41(38)79-49)40(78-2)30-71(50)73-62-53(72(64-73)33-11-4-3-5-12-33)68-19-10-18-66(25-26-68)51(76)46(74)35-27-55-44-42(35)37(54)29-57-48(44)69-20-17-59-63-69/h3-9,11-17,20,27-31H,10,18-19,21-26H2,1-2H3/p+2.

What are the key properties of 1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-1-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-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 1080.14 g/mol, XLogP of 3.86, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[3-[2-[4-[2-(1,3-benzothiazol-2-yl)phenyl]piperazin-1-yl]-2-oxoacetyl]-4-methoxy-7-(3-methyl-1,2,4-triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-6-ium-6-yl]-1-phenyltetrazol-1-ium-5-yl]-1,4-diazepan-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 137023176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).