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

C24H18F2N2O3 — CID 24744493

IUPAC[3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCCOc1ccc2ccccc2c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C24H18F2N2O3/c1-2-31-20-10-7-14-5-3-4-6-16(14)21(20)23-22(27)18(11-12-28(23)30)24(29)17-9-8-15(25)13-19(17)26/h3-13H,2,27H2,1H3
InChIKeyNCGNFLRNVFQHLR-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.63
Rot. Bonds5

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

[3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (PubChem CID 24744493) has the molecular formula C24H18F2N2O3 and a molecular weight of 420.42 g/mol. Its IUPAC name is [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

Compound Name[3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
PubChem CID24744493
Molecular FormulaC24H18F2N2O3
Molecular Weight420.42 g/mol
Exact Mass420.13
IUPAC Name[3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone
SMILESCCOc1ccc2ccccc2c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-]
InChIInChI=1S/C24H18F2N2O3/c1-2-31-20-10-7-14-5-3-4-6-16(14)21(20)23-22(27)18(11-12-28(23)30)24(29)17-9-8-15(25)13-19(17)26/h3-13H,2,27H2,1H3
InChIKeyNCGNFLRNVFQHLR-UHFFFAOYSA-N
XLogP4.63
TPSA79.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.63
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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Related Compounds

Aminopyridine N-oxide, 55
CID 24744181
Aminopyridine N-oxide, 44
CID 24745605
Aminopyridine N-oxide, 51
CID 24746115
Aminopyridine N-oxide, 60
CID 24746457
Aminopyridine N-oxide, 50
CID 44250046
Aminopyridine N-oxide, 58
CID 24746456
Mao-A/5-HT2AR-IN-1
CID 165413027
11-[3-[4-(2-Fluorophenyl)piperazin-1-yl]propoxy]-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-8-one
CID 168283865
4-(3-(Piperidin-1-yl)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953209
4-(3-(Diethylamino)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 52953211
4-(2-(Diethylamino)ethoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 53231655
4-(3-(4-Methylpiperazin-1-yl)propoxy)-7H-dibenzo[de,h]quinolin-7-one
CID 53231657

Frequently Asked Questions

What is the IUPAC name of [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The IUPAC name of [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone (CID 24744493) is [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone.
What is the SMILES notation for [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The canonical SMILES for [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is CCOc1ccc2ccccc2c1-c1c(N)c(C(=O)c2ccc(F)cc2F)cc[n+]1[O-].
What is the InChIKey of [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
The InChIKey is NCGNFLRNVFQHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F2N2O3/c1-2-31-20-10-7-14-5-3-4-6-16(14)21(20)23-22(27)18(11-12-28(23)30)24(29)17-9-8-15(25)13-19(17)26/h3-13H,2,27H2,1H3.
What are the key properties of [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone?
[3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 420.42 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-2-(2-ethoxynaphthalen-1-yl)-1-oxidopyridin-1-ium-4-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 24744493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).