14-[5-(3-chloro-2,6-difluorophenyl)-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

C30H23ClF2N2O4 — CID 139268672

IUPAC14-[5-(3-chloro-2,6-difluorophenyl)-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=C1CCCCC(c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C30H23ClF2N2O4/c31-23-10-11-24(32)28(29(23)33)20-9-13-26(35(39)16-20)21-6-1-2-7-27(36)34-25-12-8-19(30(37)38)15-22(25)18-5-3-4-17(21)14-18/h3-5,8-16,21H,1-2,6-7H2,(H,34,36)(H,37,38)
InChIKeyNKPFMFJUENJHQZ-UHFFFAOYSA-N
MW548.97 g/mol
LogP6.93
Rot. Bonds3

About 14-[5-(3-chloro-2,6-difluorophenyl)-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

14-[5-(3-chloro-2,6-difluorophenyl)-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 139268672) has the molecular formula C30H23ClF2N2O4 and a molecular weight of 548.97 g/mol. Its IUPAC name is 14-[5-(3-chloro-2,6-difluorophenyl)-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 Name14-[5-(3-chloro-2,6-difluorophenyl)-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 CID139268672
Molecular FormulaC30H23ClF2N2O4
Molecular Weight548.97 g/mol
Exact Mass548.13
IUPAC Name14-[5-(3-chloro-2,6-difluorophenyl)-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=C1CCCCC(c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(C(=O)O)ccc2N1
InChIInChI=1S/C30H23ClF2N2O4/c31-23-10-11-24(32)28(29(23)33)20-9-13-26(35(39)16-20)21-6-1-2-7-27(36)34-25-12-8-19(30(37)38)15-22(25)18-5-3-4-17(21)14-18/h3-5,8-16,21H,1-2,6-7H2,(H,34,36)(H,37,38)
InChIKeyNKPFMFJUENJHQZ-UHFFFAOYSA-N
XLogP6.93
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.97
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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 14-[5-(3-chloro-2,6-difluorophenyl)-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 14-[5-(3-chloro-2,6-difluorophenyl)-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 139268672) is 14-[5-(3-chloro-2,6-difluorophenyl)-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 14-[5-(3-chloro-2,6-difluorophenyl)-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 14-[5-(3-chloro-2,6-difluorophenyl)-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=C1CCCCC(c2ccc(-c3c(F)ccc(Cl)c3F)c[n+]2[O-])c2cccc(c2)-c2cc(C(=O)O)ccc2N1.
What is the InChIKey of 14-[5-(3-chloro-2,6-difluorophenyl)-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 NKPFMFJUENJHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23ClF2N2O4/c31-23-10-11-24(32)28(29(23)33)20-9-13-26(35(39)16-20)21-6-1-2-7-27(36)34-25-12-8-19(30(37)38)15-22(25)18-5-3-4-17(21)14-18/h3-5,8-16,21H,1-2,6-7H2,(H,34,36)(H,37,38).
What are the key properties of 14-[5-(3-chloro-2,6-difluorophenyl)-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?
14-[5-(3-chloro-2,6-difluorophenyl)-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 548.97 g/mol, XLogP of 6.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[5-(3-chloro-2,6-difluorophenyl)-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 139268672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).