5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one

C23H16ClFN8O3 — CID 122623920

IUPAC5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one
SMILESO=c1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(F)[nH]1
InChIInChI=1S/C23H16ClFN8O3/c24-14-1-3-18(32-11-27-30-31-32)16(8-14)13-7-12-5-6-23(35,20(12)33(36)10-13)22-26-9-17(28-22)15-2-4-19(34)29-21(15)25/h1-4,7-11,35H,5-6H2,(H,26,28)(H,29,34)
InChIKeyFDXVSWCNMOUDCR-UHFFFAOYSA-N
MW506.89 g/mol
LogP2.02
Rot. Bonds4

About 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one

5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one (PubChem CID 122623920) has the molecular formula C23H16ClFN8O3 and a molecular weight of 506.89 g/mol. Its IUPAC name is 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one
PubChem CID122623920
Molecular FormulaC23H16ClFN8O3
Molecular Weight506.89 g/mol
Exact Mass506.10
IUPAC Name5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one
SMILESO=c1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(F)[nH]1
InChIInChI=1S/C23H16ClFN8O3/c24-14-1-3-18(32-11-27-30-31-32)16(8-14)13-7-12-5-6-23(35,20(12)33(36)10-13)22-26-9-17(28-22)15-2-4-19(34)29-21(15)25/h1-4,7-11,35H,5-6H2,(H,26,28)(H,29,34)
InChIKeyFDXVSWCNMOUDCR-UHFFFAOYSA-N
XLogP2.02
TPSA152.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.89
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one?
The IUPAC name of 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one (CID 122623920) is 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one.
What is the SMILES notation for 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one?
The canonical SMILES for 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one is O=c1ccc(-c2cnc(C3(O)CCc4cc(-c5cc(Cl)ccc5-n5cnnn5)c[n+]([O-])c43)[nH]2)c(F)[nH]1.
What is the InChIKey of 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one?
The InChIKey is FDXVSWCNMOUDCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN8O3/c24-14-1-3-18(32-11-27-30-31-32)16(8-14)13-7-12-5-6-23(35,20(12)33(36)10-13)22-26-9-17(28-22)15-2-4-19(34)29-21(15)25/h1-4,7-11,35H,5-6H2,(H,26,28)(H,29,34).
What are the key properties of 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one?
5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one has a molecular weight of 506.89 g/mol, XLogP of 2.02, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[5-chloro-2-(tetrazol-1-yl)phenyl]-7-hydroxy-1-oxido-5,6-dihydrocyclopenta[b]pyridin-1-ium-7-yl]-1H-imidazol-5-yl]-6-fluoro-1H-pyridin-2-one is sourced from PubChem (CID 122623920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).