14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

C27H21ClF2N8O2 — CID 139268865

IUPAC14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cnc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C27H21ClF2N8O2/c28-19-7-10-23(37-14-32-35-36-37)25(26(19)30)15-5-9-22(38(40)13-15)17-3-1-2-4-24(39)33-20-8-6-16(29)11-18(20)27-31-12-21(17)34-27/h5-14,17H,1-4H2,(H,31,34)(H,33,39)
InChIKeyRTTRNHBUOIYTEB-UHFFFAOYSA-N
MW562.97 g/mol
LogP4.93
Rot. Bonds3

About 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one

14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (PubChem CID 139268865) has the molecular formula C27H21ClF2N8O2 and a molecular weight of 562.97 g/mol. Its IUPAC name is 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.

Molecular Properties

Compound Name14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
PubChem CID139268865
Molecular FormulaC27H21ClF2N8O2
Molecular Weight562.97 g/mol
Exact Mass562.14
IUPAC Name14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one
SMILESO=C1CCCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cnc([nH]2)-c2cc(F)ccc2N1
InChIInChI=1S/C27H21ClF2N8O2/c28-19-7-10-23(37-14-32-35-36-37)25(26(19)30)15-5-9-22(38(40)13-15)17-3-1-2-4-24(39)33-20-8-6-16(29)11-18(20)27-31-12-21(17)34-27/h5-14,17H,1-4H2,(H,31,34)(H,33,39)
InChIKeyRTTRNHBUOIYTEB-UHFFFAOYSA-N
XLogP4.93
TPSA128.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.97
LogP ≤ 54.93
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 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The IUPAC name of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one (CID 139268865) is 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one.
What is the SMILES notation for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The canonical SMILES for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is O=C1CCCCC(c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cnc([nH]2)-c2cc(F)ccc2N1.
What is the InChIKey of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
The InChIKey is RTTRNHBUOIYTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21ClF2N8O2/c28-19-7-10-23(37-14-32-35-36-37)25(26(19)30)15-5-9-22(38(40)13-15)17-3-1-2-4-24(39)33-20-8-6-16(29)11-18(20)27-31-12-21(17)34-27/h5-14,17H,1-4H2,(H,31,34)(H,33,39).
What are the key properties of 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one?
14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one has a molecular weight of 562.97 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-4-fluoro-8,17,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-9-one is sourced from PubChem (CID 139268865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).