[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone

C35H33ClFN7O2 — CID 139268748

IUPAC[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2N1)N1CCCC1
InChIInChI=1S/C35H33ClFN7O2/c36-26-11-15-33(43-22-38-40-41-43)30(19-26)25-10-14-34(44(46)21-25)28-8-1-2-9-32(35(45)42-16-3-4-17-42)39-31-13-12-27(37)20-29(31)24-7-5-6-23(28)18-24/h5-7,10-15,18-22,28,32,39H,1-4,8-9,16-17H2
InChIKeyQGRNPIFRFQQVJW-UHFFFAOYSA-N
MW638.15 g/mol
LogP6.53
Rot. Bonds4

About [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone

[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone (PubChem CID 139268748) has the molecular formula C35H33ClFN7O2 and a molecular weight of 638.15 g/mol. Its IUPAC name is [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone
PubChem CID139268748
Molecular FormulaC35H33ClFN7O2
Molecular Weight638.15 g/mol
Exact Mass637.24
IUPAC Name[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone
SMILESO=C(C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2N1)N1CCCC1
InChIInChI=1S/C35H33ClFN7O2/c36-26-11-15-33(43-22-38-40-41-43)30(19-26)25-10-14-34(44(46)21-25)28-8-1-2-9-32(35(45)42-16-3-4-17-42)39-31-13-12-27(37)20-29(31)24-7-5-6-23(28)18-24/h5-7,10-15,18-22,28,32,39H,1-4,8-9,16-17H2
InChIKeyQGRNPIFRFQQVJW-UHFFFAOYSA-N
XLogP6.53
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.15
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone 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-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone (CID 139268748) is [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone is O=C(C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2N1)N1CCCC1.
What is the InChIKey of [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QGRNPIFRFQQVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClFN7O2/c36-26-11-15-33(43-22-38-40-41-43)30(19-26)25-10-14-34(44(46)21-25)28-8-1-2-9-32(35(45)42-16-3-4-17-42)39-31-13-12-27(37)20-29(31)24-7-5-6-23(28)18-24/h5-7,10-15,18-22,28,32,39H,1-4,8-9,16-17H2.
What are the key properties of [14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone?
[14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 638.15 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 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-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 139268748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).