(14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

C31H24ClFN6O4 — CID 139268668

IUPAC(14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
SMILESO=C1CCCC[C@H](c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C31H24ClFN6O4/c32-24-10-13-27(38-17-34-36-37-38)29(30(24)33)21-9-12-26(39(43)16-21)22-6-1-2-7-28(40)35-25-11-8-20(31(41)42)15-23(25)19-5-3-4-18(22)14-19/h3-5,8-17,22H,1-2,6-7H2,(H,35,40)(H,41,42)/t22-/m0/s1
InChIKeyXWUNHSSUNZGXRP-QFIPXVFZSA-N
MW599.02 g/mol
LogP5.76
Rot. Bonds4

About (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid

(14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (PubChem CID 139268668) has the molecular formula C31H24ClFN6O4 and a molecular weight of 599.02 g/mol. Its IUPAC name is (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.

Molecular Properties

Compound Name(14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
PubChem CID139268668
Molecular FormulaC31H24ClFN6O4
Molecular Weight599.02 g/mol
Exact Mass598.15
IUPAC Name(14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid
SMILESO=C1CCCC[C@H](c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C31H24ClFN6O4/c32-24-10-13-27(38-17-34-36-37-38)29(30(24)33)21-9-12-26(39(43)16-21)22-6-1-2-7-28(40)35-25-11-8-20(31(41)42)15-23(25)19-5-3-4-18(22)14-19/h3-5,8-17,22H,1-2,6-7H2,(H,35,40)(H,41,42)/t22-/m0/s1
InChIKeyXWUNHSSUNZGXRP-QFIPXVFZSA-N
XLogP5.76
TPSA136.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.02
LogP ≤ 55.76
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 (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The IUPAC name of (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid (CID 139268668) is (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid.
What is the SMILES notation for (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The canonical SMILES for (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is O=C1CCCC[C@H](c2ccc(-c3c(-n4cnnn4)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(C(=O)O)ccc2N1.
What is the InChIKey of (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
The InChIKey is XWUNHSSUNZGXRP-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H24ClFN6O4/c32-24-10-13-27(38-17-34-36-37-38)29(30(24)33)21-9-12-26(39(43)16-21)22-6-1-2-7-28(40)35-25-11-8-20(31(41)42)15-23(25)19-5-3-4-18(22)14-19/h3-5,8-17,22H,1-2,6-7H2,(H,35,40)(H,41,42)/t22-/m0/s1.
What are the key properties of (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid?
(14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid has a molecular weight of 599.02 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (14S)-14-[5-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]-1-oxidopyridin-1-ium-2-yl]-9-oxo-8-azatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-4-carboxylic acid is sourced from PubChem (CID 139268668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).