(14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one

C28H24F2N8O2 — CID 139268825

IUPAC(14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one
SMILESCc1[nH]c2nc1-c1cc(F)ccc1NC(=O)CCCC[C@@H]2c1ccc(-c2cc(F)ccc2-n2cnnn2)c[n+]1[O-]
InChIInChI=1S/C28H24F2N8O2/c1-16-27-22-13-18(29)7-9-23(22)33-26(39)5-3-2-4-20(28(32-16)34-27)25-10-6-17(14-38(25)40)21-12-19(30)8-11-24(21)37-15-31-35-36-37/h6-15,20H,2-5H2,1H3,(H,32,34)(H,33,39)/t20-/m1/s1
InChIKeyCWYCXQHAJSFQPS-HXUWFJFHSA-N
MW542.55 g/mol
LogP4.58
Rot. Bonds3

About (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one

(14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one (PubChem CID 139268825) has the molecular formula C28H24F2N8O2 and a molecular weight of 542.55 g/mol. Its IUPAC name is (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one.

Molecular Properties

Compound Name(14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one
PubChem CID139268825
Molecular FormulaC28H24F2N8O2
Molecular Weight542.55 g/mol
Exact Mass542.20
IUPAC Name(14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one
SMILESCc1[nH]c2nc1-c1cc(F)ccc1NC(=O)CCCC[C@@H]2c1ccc(-c2cc(F)ccc2-n2cnnn2)c[n+]1[O-]
InChIInChI=1S/C28H24F2N8O2/c1-16-27-22-13-18(29)7-9-23(22)33-26(39)5-3-2-4-20(28(32-16)34-27)25-10-6-17(14-38(25)40)21-12-19(30)8-11-24(21)37-15-31-35-36-37/h6-15,20H,2-5H2,1H3,(H,32,34)(H,33,39)/t20-/m1/s1
InChIKeyCWYCXQHAJSFQPS-HXUWFJFHSA-N
XLogP4.58
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
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 (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one with MolForge

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Related Compounds

2-[4-[[4-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-6-[(3-methyl-1~{H}-pyrazol-5-yl)amino]pyrimidin-2-yl]amino]phenyl]-~{N}-(3-fluorophenyl)ethanamide
CID 162540425
US11098041, Example 15
CID 121249963
US10214512, Example 11-a
CID 139268674
US10214512, Example 89-a
CID 139268767
US10214512, Example 105-a
CID 139268786
US10214512, Example 108-a
CID 139268789
US10214512, Example 115
CID 139268799
US10214512, Example 117
CID 139268801
US10214512, Example 119
CID 139268803
US10214512, Example 121
CID 139268805
US10214512, Example 122
CID 139268806
US10214512, Example 128
CID 139268811

Frequently Asked Questions

What is the IUPAC name of (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
The IUPAC name of (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one (CID 139268825) is (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one.
What is the SMILES notation for (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
The canonical SMILES for (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one is Cc1[nH]c2nc1-c1cc(F)ccc1NC(=O)CCCC[C@@H]2c1ccc(-c2cc(F)ccc2-n2cnnn2)c[n+]1[O-].
What is the InChIKey of (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
The InChIKey is CWYCXQHAJSFQPS-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H24F2N8O2/c1-16-27-22-13-18(29)7-9-23(22)33-26(39)5-3-2-4-20(28(32-16)34-27)25-10-6-17(14-38(25)40)21-12-19(30)8-11-24(21)37-15-31-35-36-37/h6-15,20H,2-5H2,1H3,(H,32,34)(H,33,39)/t20-/m1/s1.
What are the key properties of (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one?
(14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one has a molecular weight of 542.55 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14R)-4-fluoro-14-[5-[5-fluoro-2-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-17-methyl-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-9-one is sourced from PubChem (CID 139268825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).