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

C20H16BrFN4O4 — CID 11134548

IUPACethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C20H16BrFN4O4/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)9-14(12)22/h3-9H,2,10-11H2,1H3
InChIKeyARHFOMFIZMUZHE-UHFFFAOYSA-N
MW475.27 g/mol
LogP2.32
Rot. Bonds5

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

ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate (PubChem CID 11134548) has the molecular formula C20H16BrFN4O4 and a molecular weight of 475.27 g/mol. Its IUPAC name is ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
PubChem CID11134548
Molecular FormulaC20H16BrFN4O4
Molecular Weight475.27 g/mol
Exact Mass474.03
IUPAC Nameethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
SMILESCCOC(=O)Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C20H16BrFN4O4/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)9-14(12)22/h3-9H,2,10-11H2,1H3
InChIKeyARHFOMFIZMUZHE-UHFFFAOYSA-N
XLogP2.32
TPSA87.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.27
LogP ≤ 52.32
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-[(3,4-difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate
CID 10905752
ethyl 2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetate
CID 2821667
ethyl 4-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]-3-oxobutanoate
CID 54189022
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylbenzimidazol-2-one
CID 115575620
ethyl 2-(4-ethyl-1-oxo-[1,2,4]triazino[4,5-a]indol-2-yl)acetate
CID 168797397
2-[3-[(4-bromo-2-fluorophenyl)methyl]-4-oxophthalazin-1-yl]acetic acid
CID 5278
ethyl 2-[6-bromo-8-[(2-fluorophenyl)methyl]-7-methyl-5-oxoimidazo[1,2-a]pyrimidin-2-yl]acetate
CID 118631116
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
ethyl 2-[4-[(1-methylindol-3-yl)methyl]-1-oxophthalazin-2-yl]acetate
CID 46175682
ethyl 2-[3-[(2,4-dichlorophenyl)methyl]-2,4-dioxoquinazolin-1-yl]acetate
CID 19838821
2-[(4-bromo-2-fluorophenyl)methyl]-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]phthalazin-1-one
CID 45140509
2-[4-(2-ethoxy-2-oxoethyl)-8-fluoro-1-oxophthalazin-2-yl]acetic acid
CID 142710325

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
The IUPAC name of ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate (CID 11134548) is ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
The canonical SMILES for ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate is CCOC(=O)Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O.
What is the InChIKey of ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
The InChIKey is ARHFOMFIZMUZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrFN4O4/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)9-14(12)22/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate?
ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate has a molecular weight of 475.27 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetate is sourced from PubChem (CID 11134548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).