1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

C26H24FN11O2 — CID 147398729

About 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione

1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (PubChem CID 147398729) has the molecular formula C26H24FN11O2 and a molecular weight of 541.55 g/mol. Its IUPAC name is 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• PubChem CID: 147398729
• Molecular Formula: C26H24FN11O2
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.21
• IUPAC Name: 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione
• SMILES: C[C@@H]1[C@@H](C)[C@H]2CN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)[C@@H]1CN2c1nnnn1-c1ccccc1
• InChI: InChI=1S/C26H24FN11O2/c1-14-15(2)20-12-35(19(14)13-36(20)26-31-32-34-38(26)16-6-4-3-5-7-16)25(40)23(39)17-10-28-22-21(17)18(27)11-29-24(22)37-9-8-30-33-37/h3-11,14-15,19-20,28H,12-13H2,1-2H3/t14-,15-,19-,20-/m1/s1
• InChIKey: DOHYXBHFEYTPCR-PBGAUENZSA-N
• XLogP: 1.81
• TPSA: 143.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione (CID 147398729) is 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione is C[C@@H]1[C@@H](C)[C@H]2CN(C(=O)C(=O)c3c[nH]c4c(-n5ccnn5)ncc(F)c34)[C@@H]1CN2c1nnnn1-c1ccccc1.

What is the InChIKey of 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

The InChIKey is DOHYXBHFEYTPCR-PBGAUENZSA-N. The full InChI is InChI=1S/C26H24FN11O2/c1-14-15(2)20-12-35(19(14)13-36(20)26-31-32-34-38(26)16-6-4-3-5-7-16)25(40)23(39)17-10-28-22-21(17)18(27)11-29-24(22)37-9-8-30-33-37/h3-11,14-15,19-20,28H,12-13H2,1-2H3/t14-,15-,19-,20-/m1/s1.

What are the key properties of 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-[4-fluoro-7-(triazol-1-yl)-1H-pyrrolo[2,3-c]pyridin-3-yl]ethane-1,2-dione?

1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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 541.55 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,4S,7R,8R)-7,8-dimethyl-5-(1-phenyltetrazol-5-yl)-2,5-diazabicyclo[2.2.2]octan-2-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 147398729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).