14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

C₂₇H₂₂ClFN₈O₃ — CID 139268788

About 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (PubChem CID 139268788) has the molecular formula C₂₇H₂₂ClFN₈O₃ and a molecular weight of 560.98 g/mol. Its IUPAC name is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.

Molecular Properties

• Compound Name: 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
• PubChem CID: 139268788
• Molecular Formula: C₂₇H₂₂ClFN₈O₃
• Molecular Weight: 560.98 g/mol
• Exact Mass: 560.15
• IUPAC Name: 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
• SMILES: O=C1CCCCC(O)(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
• InChI: InChI=1S/C27H22ClFN8O3/c28-17-5-8-23(36-15-31-34-35-36)19(11-17)16-4-9-24(37(40)14-16)27(39)10-2-1-3-25(38)32-21-7-6-18(29)12-20(21)22-13-30-26(27)33-22/h4-9,11-15,39H,1-3,10H2,(H,30,33)(H,32,38)
• InChIKey: ZXNOODSHPPDZQX-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 148.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.98
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?

The IUPAC name of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (CID 139268788) is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.

What is the SMILES notation for 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?

The canonical SMILES for 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is O=C1CCCCC(O)(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1.

What is the InChIKey of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?

The InChIKey is ZXNOODSHPPDZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O3/c28-17-5-8-23(36-15-31-34-35-36)19(11-17)16-4-9-24(37(40)14-16)27(39)10-2-1-3-25(38)32-21-7-6-18(29)12-20(21)22-13-30-26(27)33-22/h4-9,11-15,39H,1-3,10H2,(H,30,33)(H,32,38).

What are the key properties of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?

14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one has a molecular weight of 560.98 g/mol, XLogP of 3.89, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-14-hydroxy-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is sourced from PubChem (CID 139268788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139268788 — identifiers, structure, computed properties (public domain)

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