[3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

C20H16F2N2O4 — CID 24746115

IUPAC[3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1cccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c1OC
InChIInChI=1S/C20H16F2N2O4/c1-27-16-5-3-4-14(20(16)28-2)18-17(23)13(8-9-24(18)26)19(25)12-7-6-11(21)10-15(12)22/h3-10H,23H2,1-2H3
InChIKeyAPCQRBWGBTVHEI-UHFFFAOYSA-N
MW386.35 g/mol
LogP3.10
Rot. Bonds5

About [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone

[3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24746115) has the molecular formula C20H16F2N2O4 and a molecular weight of 386.35 g/mol. Its IUPAC name is [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24746115
Molecular FormulaC20H16F2N2O4
Molecular Weight386.35 g/mol
Exact Mass386.11
IUPAC Name[3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1cccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c1OC
InChIInChI=1S/C20H16F2N2O4/c1-27-16-5-3-4-14(20(16)28-2)18-17(23)13(8-9-24(18)26)19(25)12-7-6-11(21)10-15(12)22/h3-10H,23H2,1-2H3
InChIKeyAPCQRBWGBTVHEI-UHFFFAOYSA-N
XLogP3.10
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.35
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24746115) is [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is COc1cccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c1OC.
What is the InChIKey of [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is APCQRBWGBTVHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4/c1-27-16-5-3-4-14(20(16)28-2)18-17(23)13(8-9-24(18)26)19(25)12-7-6-11(21)10-15(12)22/h3-10H,23H2,1-2H3.
What are the key properties of [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 386.35 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2,3-dimethoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24746115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).