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

C27H22ClFN8O2 — CID 139268674

IUPAC14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C27H22ClFN8O2/c28-17-6-10-24(36-15-31-34-35-36)20(11-17)16-5-9-25(37(39)14-16)19-3-1-2-4-26(38)32-22-8-7-18(29)12-21(22)23-13-30-27(19)33-23/h5-15,19H,1-4H2,(H,30,33)(H,32,38)
InChIKeyMKAAOSLIXYNBND-UHFFFAOYSA-N
MW544.98 g/mol
LogP4.79
Rot. Bonds3

About 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-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-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (PubChem CID 139268674) has the molecular formula C27H22ClFN8O2 and a molecular weight of 544.98 g/mol. Its IUPAC name is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.

Molecular Properties

Compound Name14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
PubChem CID139268674
Molecular FormulaC27H22ClFN8O2
Molecular Weight544.98 g/mol
Exact Mass544.15
IUPAC Name14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C27H22ClFN8O2/c28-17-6-10-24(36-15-31-34-35-36)20(11-17)16-5-9-25(37(39)14-16)19-3-1-2-4-26(38)32-22-8-7-18(29)12-21(22)23-13-30-27(19)33-23/h5-15,19H,1-4H2,(H,30,33)(H,32,38)
InChIKeyMKAAOSLIXYNBND-UHFFFAOYSA-N
XLogP4.79
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.98
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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-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-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (CID 139268674) is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-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-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-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is O=C1CCCCC(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-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The InChIKey is MKAAOSLIXYNBND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN8O2/c28-17-6-10-24(36-15-31-34-35-36)20(11-17)16-5-9-25(37(39)14-16)19-3-1-2-4-26(38)32-22-8-7-18(29)12-21(22)23-13-30-27(19)33-23/h5-15,19H,1-4H2,(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-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-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 544.98 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-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 139268674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).