14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

C29H23ClFN7O2 — CID 139268736

IUPAC14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ccnc(c2)-c2cc(F)ccc2N1
InChIInChI=1S/C29H23ClFN7O2/c30-20-6-10-27(37-17-33-35-36-37)23(14-20)19-5-9-28(38(40)16-19)22-3-1-2-4-29(39)34-25-8-7-21(31)15-24(25)26-13-18(22)11-12-32-26/h5-17,22H,1-4H2,(H,34,39)
InChIKeyAIJFMBGQAXLEDD-UHFFFAOYSA-N
MW556.00 g/mol
LogP5.46
Rot. Bonds3

About 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one

14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (PubChem CID 139268736) has the molecular formula C29H23ClFN7O2 and a molecular weight of 556.00 g/mol. Its IUPAC name is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one.

Molecular Properties

Compound Name14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
PubChem CID139268736
Molecular FormulaC29H23ClFN7O2
Molecular Weight556.00 g/mol
Exact Mass555.16
IUPAC Name14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ccnc(c2)-c2cc(F)ccc2N1
InChIInChI=1S/C29H23ClFN7O2/c30-20-6-10-27(37-17-33-35-36-37)23(14-20)19-5-9-28(38(40)16-19)22-3-1-2-4-29(39)34-25-8-7-21(31)15-24(25)26-13-18(22)11-12-32-26/h5-17,22H,1-4H2,(H,34,39)
InChIKeyAIJFMBGQAXLEDD-UHFFFAOYSA-N
XLogP5.46
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.00
LogP ≤ 55.46
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'}

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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-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The IUPAC name of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one (CID 139268736) is 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-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-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The canonical SMILES for 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is O=C1CCCCC(c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2ccnc(c2)-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-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
The InChIKey is AIJFMBGQAXLEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN7O2/c30-20-6-10-27(37-17-33-35-36-37)23(14-20)19-5-9-28(38(40)16-19)22-3-1-2-4-29(39)34-25-8-7-21(31)15-24(25)26-13-18(22)11-12-32-26/h5-17,22H,1-4H2,(H,34,39).
What are the key properties of 14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one?
14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one has a molecular weight of 556.00 g/mol, XLogP of 5.46, 3 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-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-9-one is sourced from PubChem (CID 139268736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).