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

C30H24F2N6O2 — CID 139268767

IUPAC(14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESO=C1CCCC[C@H](c2ccc(-c3cc(F)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2N1
InChIInChI=1S/C30H24F2N6O2/c31-22-9-11-27-25(15-22)20-5-3-4-19(14-20)24(6-1-2-7-30(39)34-27)29-12-8-21(17-38(29)40)26-16-23(32)10-13-28(26)37-18-33-35-36-37/h3-5,8-18,24H,1-2,6-7H2,(H,34,39)/t24-/m0/s1
InChIKeyJWAYMQSLLVTGIU-DEOSSOPVSA-N
MW538.56 g/mol
LogP5.55
Rot. Bonds3

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

(14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 139268767) has the molecular formula C30H24F2N6O2 and a molecular weight of 538.56 g/mol. Its IUPAC name is (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name(14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID139268767
Molecular FormulaC30H24F2N6O2
Molecular Weight538.56 g/mol
Exact Mass538.19
IUPAC Name(14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESO=C1CCCC[C@H](c2ccc(-c3cc(F)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2N1
InChIInChI=1S/C30H24F2N6O2/c31-22-9-11-27-25(15-22)20-5-3-4-19(14-20)24(6-1-2-7-30(39)34-27)29-12-8-21(17-38(29)40)26-16-23(32)10-13-28(26)37-18-33-35-36-37/h3-5,8-18,24H,1-2,6-7H2,(H,34,39)/t24-/m0/s1
InChIKeyJWAYMQSLLVTGIU-DEOSSOPVSA-N
XLogP5.55
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.56
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 139268767) is (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.
What is the SMILES notation for (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is O=C1CCCC[C@H](c2ccc(-c3cc(F)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2N1.
What is the InChIKey of (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is JWAYMQSLLVTGIU-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H24F2N6O2/c31-22-9-11-27-25(15-22)20-5-3-4-19(14-20)24(6-1-2-7-30(39)34-27)29-12-8-21(17-38(29)40)26-16-23(32)10-13-28(26)37-18-33-35-36-37/h3-5,8-18,24H,1-2,6-7H2,(H,34,39)/t24-/m0/s1.
What are the key properties of (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
(14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 538.56 g/mol, XLogP of 5.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 139268767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).