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

C19H14F2N2O3 — CID 24745605

IUPAC[3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C19H14F2N2O3/c1-26-16-5-3-2-4-13(16)18-17(22)14(8-9-23(18)25)19(24)12-7-6-11(20)10-15(12)21/h2-10H,22H2,1H3
InChIKeyIIXVJKHHKJMDQS-UHFFFAOYSA-N
MW356.33 g/mol
LogP3.09
Rot. Bonds4

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

[3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24745605) has the molecular formula C19H14F2N2O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24745605
Molecular FormulaC19H14F2N2O3
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name[3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCOc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C19H14F2N2O3/c1-26-16-5-3-2-4-13(16)18-17(22)14(8-9-23(18)25)19(24)12-7-6-11(20)10-15(12)21/h2-10H,22H2,1H3
InChIKeyIIXVJKHHKJMDQS-UHFFFAOYSA-N
XLogP3.09
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24745605) is [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is COc1ccccc1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is IIXVJKHHKJMDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F2N2O3/c1-26-16-5-3-2-4-13(16)18-17(22)14(8-9-23(18)25)19(24)12-7-6-11(20)10-15(12)21/h2-10H,22H2,1H3.
What are the key properties of [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 356.33 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2-methoxyphenyl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24745605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).