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

C18H12BrFN4O4 — CID 10884799

IUPAC2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESO=C(O)Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C18H12BrFN4O4/c19-11-6-5-10(12(20)7-11)8-22-13-3-1-2-4-14(13)24-17(28)16(27)23(9-15(25)26)21-18(22)24/h1-7H,8-9H2,(H,25,26)
InChIKeyCGRLDUWKCSABGI-UHFFFAOYSA-N
MW447.22 g/mol
LogP1.85
Rot. Bonds4

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

2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (PubChem CID 10884799) has the molecular formula C18H12BrFN4O4 and a molecular weight of 447.22 g/mol. Its IUPAC name is 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
PubChem CID10884799
Molecular FormulaC18H12BrFN4O4
Molecular Weight447.22 g/mol
Exact Mass446.00
IUPAC Name2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
SMILESO=C(O)Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O
InChIInChI=1S/C18H12BrFN4O4/c19-11-6-5-10(12(20)7-11)8-22-13-3-1-2-4-14(13)24-17(28)16(27)23(9-15(25)26)21-18(22)24/h1-7H,8-9H2,(H,25,26)
InChIKeyCGRLDUWKCSABGI-UHFFFAOYSA-N
XLogP1.85
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.22
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(10-Benzyl-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl)acetic acid
CID 9975154
2-[10-[(4-Fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10915573
[2-(Carboxymethyl-hydrazono)-3-(3,4-difluoro-benzyl)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 11069492
2-[10-[(3,4-Difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 11825203
2-[10-[(4-Bromophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 45277397
2-[3,4-Dioxo-10-[[4-(trichloromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 45277398
2-[10-[(2,4-Difluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 45277573
2-[3,4-Dioxo-10-[[4-(trifluoromethyl)phenyl]methyl]-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 10895028
[3-(4-Bromo-2-fluoro-benzyl)-2-(carboxymethyl-hydrazono)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 10972651
2-[10-[(4-Methylphenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid
CID 11079017
[2-(Carboxymethyl-hydrazono)-3-(4-fluoro-benzyl)-2,3-dihydro-benzoimidazol-1-yl]-oxo-acetic acid
CID 11090324
2-(4-bromobenzyl)-8-(4-fluorophenyl)-7,8-dihydroimidazo[2,1-c][1,2,4]triazine-3,4(2H,6H)-dione
CID 16898190

Frequently Asked Questions

What is the IUPAC name of 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid (CID 10884799) is 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is O=C(O)Cn1nc2n(Cc3ccc(Br)cc3F)c3ccccc3n2c(=O)c1=O.
What is the InChIKey of 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
The InChIKey is CGRLDUWKCSABGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrFN4O4/c19-11-6-5-10(12(20)7-11)8-22-13-3-1-2-4-14(13)24-17(28)16(27)23(9-15(25)26)21-18(22)24/h1-7H,8-9H2,(H,25,26).
What are the key properties of 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid?
2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid has a molecular weight of 447.22 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[(4-bromo-2-fluorophenyl)methyl]-3,4-dioxo-[1,2,4]triazino[4,3-a]benzimidazol-2-yl]acetic acid is sourced from PubChem (CID 10884799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).