ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate

C20H16F2N4O4 — CID 10905752

IUPACethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cn1nc2n(Cc3ccc(F)c(F)c3)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C20H16F2N4O4/c1-2-30-17(27)11-25-18(28)19(29)26-16-6-4-3-5-15(16)24(20(26)23-25)10-12-7-8-13(21)14(22)9-12/h3-9H,2,10-11H2,1H3
InChIKeyNDXNIONLXWREMN-UHFFFAOYSA-N
MW414.37 g/mol
LogP1.70
Rot. Bonds5

About ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate

ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate (PubChem CID 10905752) has the molecular formula C20H16F2N4O4 and a molecular weight of 414.37 g/mol. Its IUPAC name is ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
PubChem CID10905752
Molecular FormulaC20H16F2N4O4
Molecular Weight414.37 g/mol
Exact Mass414.11
IUPAC Nameethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cn1nc2n(Cc3ccc(F)c(F)c3)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C20H16F2N4O4/c1-2-30-17(27)11-25-18(28)19(29)26-16-6-4-3-5-15(16)24(20(26)23-25)10-12-7-8-13(21)14(22)9-12/h3-9H,2,10-11H2,1H3
InChIKeyNDXNIONLXWREMN-UHFFFAOYSA-N
XLogP1.70
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.37
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 11134548
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397
1-[(3,4-difluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115576479
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
ethyl 2-[3-[(4-chlorophenyl)methyl]-2-methyliminobenzimidazol-1-yl]acetate
CID 10089739
1-[(3,4-difluorophenyl)methyl]-3-methoxy-4-phenylquinolin-2-one
CID 142438213
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
CID 46175682
ethyl 2-[4-(2-ethoxy-2-oxoethoxy)-1-oxophthalazin-2-yl]acetate
CID 75123935
2-[2-(4-fluorophenyl)-2-oxoethyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazoline-1,5-dione
CID 53058723
ethyl 2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetate
CID 749138
ethyl 2-[4-(2-methylphenyl)-1-oxophthalazin-2-yl]acetate
CID 110193707
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate (CID 10905752) is ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate is CCOC(=O)Cn1nc2n(Cc3ccc(F)c(F)c3)c3ccccc3n2c(=O)c1=O.
What is the InChIKey of ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
The InChIKey is NDXNIONLXWREMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N4O4/c1-2-30-17(27)11-25-18(28)19(29)26-16-6-4-3-5-15(16)24(20(26)23-25)10-12-7-8-13(21)14(22)9-12/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate has a molecular weight of 414.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate is sourced from PubChem (CID 10905752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).