(10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

C31H26ClFN6O2 — CID 139268665

IUPAC(10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H26ClFN6O2/c1-19-4-2-7-25(20-5-3-6-21(14-20)26-16-24(33)10-11-28(26)35-31(19)40)30-12-8-22(17-39(30)41)27-15-23(32)9-13-29(27)38-18-34-36-37-38/h3,5-6,8-19,25H,2,4,7H2,1H3,(H,35,40)/t19-,25+/m1/s1
InChIKeyWOJYOHCXQCTJSI-CLOONOSVSA-N
MW569.04 g/mol
LogP6.31
Rot. Bonds3

About (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one

(10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (PubChem CID 139268665) has the molecular formula C31H26ClFN6O2 and a molecular weight of 569.04 g/mol. Its IUPAC name is (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one.

Molecular Properties

Compound Name(10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
PubChem CID139268665
Molecular FormulaC31H26ClFN6O2
Molecular Weight569.04 g/mol
Exact Mass568.18
IUPAC Name(10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one
SMILESC[C@@H]1CCC[C@H](c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2NC1=O
InChIInChI=1S/C31H26ClFN6O2/c1-19-4-2-7-25(20-5-3-6-21(14-20)26-16-24(33)10-11-28(26)35-31(19)40)30-12-8-22(17-39(30)41)27-15-23(32)9-13-29(27)38-18-34-36-37-38/h3,5-6,8-19,25H,2,4,7H2,1H3,(H,35,40)/t19-,25+/m1/s1
InChIKeyWOJYOHCXQCTJSI-CLOONOSVSA-N
XLogP6.31
TPSA99.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.04
LogP ≤ 56.31
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 (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The IUPAC name of (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one (CID 139268665) is (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-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 (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The canonical SMILES for (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is C[C@@H]1CCC[C@H](c2ccc(-c3cc(Cl)ccc3-n3cnnn3)c[n+]2[O-])c2cccc(c2)-c2cc(F)ccc2NC1=O.
What is the InChIKey of (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
The InChIKey is WOJYOHCXQCTJSI-CLOONOSVSA-N. The full InChI is InChI=1S/C31H26ClFN6O2/c1-19-4-2-7-25(20-5-3-6-21(14-20)26-16-24(33)10-11-28(26)35-31(19)40)30-12-8-22(17-39(30)41)27-15-23(32)9-13-29(27)38-18-34-36-37-38/h3,5-6,8-19,25H,2,4,7H2,1H3,(H,35,40)/t19-,25+/m1/s1.
What are the key properties of (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one?
(10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one has a molecular weight of 569.04 g/mol, XLogP of 6.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14S)-14-[5-[5-chloro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-10-methyl-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-9-one is sourced from PubChem (CID 139268665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).