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

IUPAC14-[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
SMILESO=C1CCCCC(O)(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=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)
InChIKeyZXNOODSHPPDZQX-UHFFFAOYSA-N
MW560.98 g/mol
LogP3.89
Rot. Bonds3

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 Name14-[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 CID139268788
Molecular FormulaC27H22ClFN8O3
Molecular Weight560.98 g/mol
Exact Mass560.15
IUPAC Name14-[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
SMILESO=C1CCCCC(O)(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ncc([nH]2)-c2cc(F)ccc2N1
InChIInChI=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)
InChIKeyZXNOODSHPPDZQX-UHFFFAOYSA-N
XLogP3.89
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.98
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).